(3aR,9S,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one

C15H24O2 — CID 101206587

IUPAC(3aR,9S,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one
SMILESC=CCC1C[C@H](OC)[C@H]2CCC[C@@H]2CCC1=O
InChIInChI=1S/C15H24O2/c1-3-5-12-10-15(17-2)13-7-4-6-11(13)8-9-14(12)16/h3,11-13,15H,1,4-10H2,2H3/t11-,12?,13+,15+/m1/s1
InChIKeyRYXBDILSWRJDDS-YKURLNKLSA-N
MW236.35 g/mol
LogP3.36
Rot. Bonds3

About (3aR,9S,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one

(3aR,9S,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one (PubChem CID 101206587) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3aR,9S,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one.

Molecular Properties

Compound Name(3aR,9S,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one
PubChem CID101206587
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3aR,9S,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one
SMILESC=CCC1C[C@H](OC)[C@H]2CCC[C@@H]2CCC1=O
InChIInChI=1S/C15H24O2/c1-3-5-12-10-15(17-2)13-7-4-6-11(13)8-9-14(12)16/h3,11-13,15H,1,4-10H2,2H3/t11-,12?,13+,15+/m1/s1
InChIKeyRYXBDILSWRJDDS-YKURLNKLSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,9S,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one with MolForge

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Related Compounds

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1-[3-Ethenyl-4-(oxiran-2-yl)cyclopentyl]ethanone
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4-ethenyl-2-methoxy-8-[(1S,2S)-2-octylcyclopentyl]octan-3-one
CID 57311203
3-(2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one
CID 57814497
[(1R,2R)-2-methyl-1-[(1S)-2-methyl-5-oxocyclopentyl]pent-4-enyl] acetate
CID 58013701
1-(3,4-Dimethyloxolan-2-yl)dodec-11-en-3-one
CID 59419980
1-[(1S,3S,4R)-3-ethenyl-4-(oxiran-2-yl)cyclopentyl]ethanone
CID 60089516
3-(2-Methoxyethyl)-2-pent-2-enylcyclopentan-1-one
CID 76619038
2-(2-Methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl acetate
CID 139984006
methane;(3R)-3-(3-methoxypropyl)-2-prop-2-enylcyclopentan-1-one
CID 146282537
2-(1-Methoxypropyl)-3-methyl-4-methylidenecyclopentan-1-one
CID 148961764

Frequently Asked Questions

What is the IUPAC name of (3aR,9S,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one?
The IUPAC name of (3aR,9S,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one (CID 101206587) is (3aR,9S,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one.
What is the SMILES notation for (3aR,9S,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one?
The canonical SMILES for (3aR,9S,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one is C=CCC1C[C@H](OC)[C@H]2CCC[C@@H]2CCC1=O.
What is the InChIKey of (3aR,9S,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one?
The InChIKey is RYXBDILSWRJDDS-YKURLNKLSA-N. The full InChI is InChI=1S/C15H24O2/c1-3-5-12-10-15(17-2)13-7-4-6-11(13)8-9-14(12)16/h3,11-13,15H,1,4-10H2,2H3/t11-,12?,13+,15+/m1/s1.
What are the key properties of (3aR,9S,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one?
(3aR,9S,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one has a molecular weight of 236.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9S,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one is sourced from PubChem (CID 101206587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).