(1~{R},2~{R},4~{a}~{S},5~{R},8~{a}~{R})-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4~{a}-dimethyl-6-methylene-decalin-2-ol

CNP0308178.1 · C16H28O3 · View on COCONUT ↗

2D Structure

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Identifiers

IUPAC Name	(1~{R},2~{R},4~{a}~{S},5~{R},8~{a}~{R})-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4~{a}-dimethyl-6-methylene-decalin-2-ol
COCONUT ID	CNP0308178.1
InChIKey	KUHBMRBRAQRCNT-SUJAAXHWSA-N
InChI	InChI=1S/C16H28O3/c1-11-4-5-13-15(2,12(11)7-9-17)8-6-14(19)16(13,3)10-18/h12-14,17-19H,1,4-10H2,2-3H3/t12-,13-,14-,15+,16+/m1/s1
SMILES	C=C1CC[C@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCO

Properties

Molecular Formula	C16H28O3
Molecular Weight	268.40
Exact Mass	268.20384
Log P (ALogP)	2.11
TPSA	60.69
H-Bond Donors / Acceptors	3 / 3
Rotatable Bonds	3
Lipinski's Rule of 5 Violations	0
QED Drug-likeness	0.69
NP-likeness	3.12

Classification

NP Pathway	Terpenoids
NP Superclass	Diterpenoids
NP Class	Labdane diterpenoids
Chemical Superclass	Organic oxygen compounds
Chemical Class	Organooxygen compounds
Chemical Subclass	Alcohols and polyols

Reported in GR-MAPs Plants

Andrographis paniculata	as “Andrographis paniculata” in COCONUT

References (1)

10.1002/HLCA.200690237

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