[(1R,3S,4S,6R,7S,8S)-3-(chloromethyl)-6-hydroxy-8-methoxy-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate

CNP0079576.2 · C13H17ClO6 · View on COCONUT ↗

2D Structure

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Identifiers

Name	[(1R,3S,4S,6R,7S,8S)-3-(chloromethyl)-6-hydroxy-8-methoxy-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate
IUPAC Name	[(1~{R},3~{S},4~{S},6~{R},7~{S},8~{S})-3-(chloromethyl)-6-hydroxy-8-methoxy-10-methylene-2,9-dioxatricyclo[4.3.1.0^{3,7}]decan-4-yl] acetate
COCONUT ID	CNP0079576.2
InChIKey	ASVGPKHKCRLGBZ-RHIYVLOFSA-N
InChI	InChI=1S/C13H17ClO6/c1-6-10-19-11(17-3)9-12(6,16)4-8(18-7(2)15)13(9,5-14)20-10/h8-11,16H,1,4-5H2,2-3H3/t8-,9-,10-,11-,12-,13+/m0/s1
SMILES	C=C1[C@H]2O[C@H](OC)[C@@H]3[C@](CCl)(O2)[C@@H](OC(C)=O)C[C@]13O

Properties

Molecular Formula	C13H17ClO6
Molecular Weight	304.73
Exact Mass	304.07137
Log P (ALogP)	0.56
TPSA	74.22
H-Bond Donors / Acceptors	1 / 6
Rotatable Bonds	3
Lipinski's Rule of 5 Violations	0
QED Drug-likeness	0.47
NP-likeness	3.49

Classification

NP Pathway	Terpenoids
NP Superclass	Monoterpenoids
NP Class	Iridoids monoterpenoids
Chemical Superclass	Organoheterocyclic compounds
Chemical Class	Oxepanes
Chemical Subclass	Oxepanes

Reported in GR-MAPs Plants

Valeriana jatamansi	as “Valeriana jatamansi” 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