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

CNP0293046.1 · C12H15ClO6 · View on COCONUT ↗

2D Structure

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Identifiers

Name	[(1R,3S,4S,6R,7S,8R)-3-(chloromethyl)-6,8-dihydroxy-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~{R})-3-(chloromethyl)-6,8-dihydroxy-10-methylene-2,9-dioxatricyclo[4.3.1.0^{3,7}]decan-4-yl] acetate
COCONUT ID	CNP0293046.1
InChIKey	ZTKRNEHDDSFTES-ANNWIZPPSA-N
InChI	InChI=1S/C12H15ClO6/c1-5-10-18-9(15)8-11(5,16)3-7(17-6(2)14)12(8,4-13)19-10/h7-10,15-16H,1,3-4H2,2H3/t7-,8-,9+,10-,11-,12+/m0/s1
SMILES	C=C1[C@H]2O[C@@H](O)[C@@H]3[C@](CCl)(O2)[C@@H](OC(C)=O)C[C@]13O

Properties

Molecular Formula	C12H15ClO6
Molecular Weight	290.70
Exact Mass	290.05572
Log P (ALogP)	-0.09
TPSA	85.22
H-Bond Donors / Acceptors	2 / 6
Rotatable Bonds	2
Lipinski's Rule of 5 Violations	0
QED Drug-likeness	0.42
NP-likeness	3.57

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 (3)

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