(3aS,5aS,9aR,9bS)-3a,7,9b-trimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one

C15H22O2 — CID 14705518

IUPAC(3aS,5aS,9aR,9bS)-3a,7,9b-trimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one
SMILESCC1=C[C@@H]2OC(=O)[C@@]3(C)CCC[C@@]3(C)[C@H]2CC1
InChIInChI=1S/C15H22O2/c1-10-5-6-11-12(9-10)17-13(16)15(3)8-4-7-14(11,15)2/h9,11-12H,4-8H2,1-3H3/t11-,12-,14-,15+/m0/s1
InChIKeyVCDRKAPIAYGOJF-NZBPQXDJSA-N
MW234.34 g/mol
LogP3.46
Rot. Bonds

About (3aS,5aS,9aR,9bS)-3a,7,9b-trimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one

(3aS,5aS,9aR,9bS)-3a,7,9b-trimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 14705518) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3aS,5aS,9aR,9bS)-3a,7,9b-trimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name(3aS,5aS,9aR,9bS)-3a,7,9b-trimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one
PubChem CID14705518
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3aS,5aS,9aR,9bS)-3a,7,9b-trimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one
SMILESCC1=C[C@@H]2OC(=O)[C@@]3(C)CCC[C@@]3(C)[C@H]2CC1
InChIInChI=1S/C15H22O2/c1-10-5-6-11-12(9-10)17-13(16)15(3)8-4-7-14(11,15)2/h9,11-12H,4-8H2,1-3H3/t11-,12-,14-,15+/m0/s1
InChIKeyVCDRKAPIAYGOJF-NZBPQXDJSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aS,8aR,9aR)-3,5,8a-trimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,7-dione
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Clavirolide B
CID 23426977
Clavirolide C
CID 23426978
Clavirolide D
CID 23426979
Clavulactone
CID 44567097
[(3aR,5S,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate
CID 46833125
(3S,3aS,4aR,5S,9aS)-3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 101603263
(3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 162892749
(3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one
CID 14705520
(-)-(1R,4R,6S,7S)-2-caren-4,8-olide
CID 56834225
(3S,3aS,4aR,5S,9aR)-3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 101316743
(1S,3R,7Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione
CID 101372774

Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,9aR,9bS)-3a,7,9b-trimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of (3aS,5aS,9aR,9bS)-3a,7,9b-trimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one (CID 14705518) is (3aS,5aS,9aR,9bS)-3a,7,9b-trimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for (3aS,5aS,9aR,9bS)-3a,7,9b-trimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for (3aS,5aS,9aR,9bS)-3a,7,9b-trimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one is CC1=C[C@@H]2OC(=O)[C@@]3(C)CCC[C@@]3(C)[C@H]2CC1.
What is the InChIKey of (3aS,5aS,9aR,9bS)-3a,7,9b-trimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is VCDRKAPIAYGOJF-NZBPQXDJSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-5-6-11-12(9-10)17-13(16)15(3)8-4-7-14(11,15)2/h9,11-12H,4-8H2,1-3H3/t11-,12-,14-,15+/m0/s1.
What are the key properties of (3aS,5aS,9aR,9bS)-3a,7,9b-trimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one?
(3aS,5aS,9aR,9bS)-3a,7,9b-trimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 234.34 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,9aR,9bS)-3a,7,9b-trimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 14705518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).