[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-[(3S)-3-methylpentanoyl]oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] (3R)-3-methylpentanoate

CNP0217313.2 · C24H34O8 · View on COCONUT ↗

2D Structure

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Identifiers

IUPAC Name	[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-[(3S)-3-methylpentanoyl]oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] (3R)-3-methylpentanoate
COCONUT ID	CNP0217313.2
InChIKey	SHHTYJYZTILDRK-XEVSSXDUSA-N
InChI	InChI=1S/C24H34O8/c1-6-14(3)8-20(26)31-19-10-18-17(11-28-16(5)25)12-29-23(22(18)24(19)13-30-24)32-21(27)9-15(4)7-2/h10,12,14-15,19,22-23H,6-9,11,13H2,1-5H3/t14-,15+,19+,22-,23+,24-/m1/s1
SMILES	CC[C@@H](C)CC(=O)O[C@H]1C=C2C(COC(C)=O)=CO[C@@H](OC(=O)C[C@@H](C)CC)[C@@H]2[C@@]12CO2

Properties

Molecular Formula	C24H34O8
Molecular Weight	450.53
Exact Mass	450.22537
Log P (ALogP)	3.44
TPSA	100.66
H-Bond Donors / Acceptors	0 / 8
Rotatable Bonds	10
Lipinski's Rule of 5 Violations	0
QED Drug-likeness	0.28
NP-likeness	2.27

Classification

NP Pathway	Terpenoids
NP Superclass	Monoterpenoids
NP Class	Iridoids monoterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Valeriana jatamansi	as “Valeriana jatamansi” in COCONUT

References (1)

10.1021/NP0203335

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