[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate

CNP0174825.1 · C32H46O4 · View on COCONUT ↗

2D Structure

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Identifiers

Name	[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
IUPAC Name	[(1~{S},2~{R},4~{R})-1,3,3-trimethylnorbornan-2-yl] (6~{a}~{R},10~{a}~{R})-1-hydroxy-6,6,9-trimethyl-3-pentyl-6~{a},7,8,10~{a}-tetrahydrobenzo[c]chromene-2-carboxylate
COCONUT ID	CNP0174825.1
InChIKey	MQJYRDGWGIZCIV-YFRVIJRPSA-N
InChI	InChI=1S/C32H46O4/c1-8-9-10-11-20-17-24-26(22-16-19(2)12-13-23(22)31(5,6)36-24)27(33)25(20)28(34)35-29-30(3,4)21-14-15-32(29,7)18-21/h16-17,21-23,29,33H,8-15,18H2,1-7H3/t21-,22-,23-,29+,32+/m1/s1
SMILES	CCCCCC1=CC2=C(C(O)=C1C(=O)O[C@H]1C(C)(C)[C@@H]3CC[C@@]1(C)C3)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2

Properties

Molecular Formula	C32H46O4
Molecular Weight	494.72
Exact Mass	494.33961
Log P (ALogP)	8.11
TPSA	55.76
H-Bond Donors / Acceptors	1 / 4
Rotatable Bonds	6
Lipinski's Rule of 5 Violations	1
QED Drug-likeness	0.25
NP-likeness	2.42

Classification

NP Pathway	Polyketides
NP Superclass	Meroterpenoids
NP Class	Cannabinoids
Chemical Superclass	Organoheterocyclic compounds
Chemical Class	Benzopyrans
Chemical Subclass	1-benzopyrans

Reported in GR-MAPs Plants

Canabis Sativa	as “Cannabis sativa” in COCONUT

References (2)

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.

COCONUT Compound