(1~{R},2~{S},6~{S},7~{R},12~{S})-12-(1-hydroxy-1-methyl-ethyl)-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.0^{1,10}.0^{2,7}]hexadec-10-ene-6-carboxylic acid

CNP0260131.2 · C20H30O5 · View on COCONUT ↗

2D Structure

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Identifiers

IUPAC Name	(1~{R},2~{S},6~{S},7~{R},12~{S})-12-(1-hydroxy-1-methyl-ethyl)-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.0^{1,10}.0^{2,7}]hexadec-10-ene-6-carboxylic acid
COCONUT ID	CNP0260131.2
InChIKey	FPDDUPUDFYVZHW-QOOKETHRSA-N
InChI	InChI=1S/C20H30O5/c1-16(2,23)19-10-11-20(25-24-19)13(12-19)6-7-14-17(3,15(21)22)8-5-9-18(14,20)4/h12,14,23H,5-11H2,1-4H3,(H,21,22)/t14-,17-,18-,19-,20+/m0/s1
SMILES	CC(C)(O)[C@@]12C=C3CC[C@@H]4[C@](C)(CCC[C@]4(C)C(=O)O)[C@]3(CC1)OO2

Properties

Molecular Formula	C20H30O5
Molecular Weight	350.46
Exact Mass	350.20932
Log P (ALogP)	3.61
TPSA	75.99
H-Bond Donors / Acceptors	2 / 4
Rotatable Bonds	2
Lipinski's Rule of 5 Violations	0
QED Drug-likeness	0.59
NP-likeness	2.54

Classification

NP Pathway	Terpenoids
NP Superclass	Diterpenoids
NP Class	Abietane diterpenoids
Chemical Superclass	Organoheterocyclic compounds
Chemical Class	Dioxanes
Chemical Subclass	1,2-dioxanes

Reported in GR-MAPs Plants

Asparagus racemosus	as “Asparagus racemosus” 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