3a,5,5-Trimethyl-2,7-dioxooctahydro-3ah-spiro[cyclopenta[4,5]pentaleno[1,6a-b]oxirene-3,2'-oxiran]-4-yl octanoate

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Basic information

CAS: 34864-30-7
Standard SMILES: CCCCCCCC(=O)O[C@H]1[C@H]2[C@@H](CC1(C)C)C(=O)[C@]13O[C@H]1C(=O)[C@]1(CO1)[C@]23C
InChIKey: WEFMOIXWHANDPP-BAPOVYBWSA-N
Molecular formula: C23H32O6
Average molar mass: 404.5 g/mol
Monoisotopic mass: 404.21988874

Names & identifiers

Preferred name: 3a,5,5-Trimethyl-2,7-dioxooctahydro-3ah-spiro[cyclopenta[4,5]pentaleno[1,6a-b]oxirene-3,2'-oxiran]-4-yl octanoate
IUPAC: [(1R,3R,6S,7S,8S,9R,11R)-5,5,8-trimethyl-2,10-dioxospiro[12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-9,2'-oxirane]-6-yl] octanoate

Names & synonyms

NSC163027CHEMBL1965894DTXSID00956351NSC-163027NCI60_001220(1aR,2'R,3aS,3bS,4S,6aR,7aR)-3a,5,5-Trimethyl-2,7-dioxooctahydro-3aH-spiro[cyclopenta[4,5]pentaleno[1,6a-b]oxirene-3,2'-oxiran]-4-yl octanoate3a,5,5-trimethyl-2,7-dioxooctahydro-3ah-spiro[cyclopenta[4,5]pentaleno[1,6a-b]oxirene-3,2'-oxiran]-4-yl octanoateOctanoic acid,3.beta.,3a.beta.,3b.alpha.,4.alpha.,6a.alpha.,7aR*))-octahydro-3a,5,5-trimethyl-2,7-dioxospiro(cyclopenta[4,5]pentaleno[1,6a-b]-oxirene-3(3aH),2'-oxiran)-4-yl esterOctanoic acid,7-dioxospiro[cyclopenta[4,5]pentaleno[1,6a-b]oxirene-3(3aH),2'-oxiran]-4-yl ester, [1aS-(1a.alpha.,3.beta.,3a.beta.,3b.alpha.,4.alpha.,6a.beta.,7aR*)]-

Database identifiers

CAS: 34864-30-7
PubChem CID: 294475
DTXSID: DTXSID00956351
ChEMBL: CHEMBL1965894

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 85.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 8
Heavy atoms: 29
Formal charge: 0
Complexity: 788

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