(3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one

C12H20O — CID 102063189

IUPAC(3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one
SMILESO=C1CCCCCC[C@H]2CCC[C@@H]12
InChIInChI=1S/C12H20O/c13-12-9-4-2-1-3-6-10-7-5-8-11(10)12/h10-11H,1-9H2/t10-,11+/m0/s1
InChIKeyNHDUSBRUDPYAFQ-WDEREUQCSA-N
MW180.29 g/mol
LogP3.33
Rot. Bonds

About (3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one

(3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one (PubChem CID 102063189) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one.

Molecular Properties

Compound Name(3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one
PubChem CID102063189
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one
SMILESO=C1CCCCCC[C@H]2CCC[C@@H]12
InChIInChI=1S/C12H20O/c13-12-9-4-2-1-3-6-10-7-5-8-11(10)12/h10-11H,1-9H2/t10-,11+/m0/s1
InChIKeyNHDUSBRUDPYAFQ-WDEREUQCSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one with MolForge

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Related Compounds

(8S)-bicyclo[6.1.0]nonan-2-one
CID 90487048
bicyclo[13.1.0]hexadecan-2-one
CID 543951
(3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione
CID 12696314
trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one
CID 36691423
(1R,13R)-bicyclo[11.2.0]pentadecan-14-one
CID 24895078
7-methyl-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulen-10-one
CID 91003548
(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235573
(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235574
3-(2-oxocyclohexyl)cyclohexane-1,2-dione
CID 11041975
3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione
CID 13403967
2-cyclohex-2-en-1-ylcycloheptan-1-one
CID 114620350
(1S,5S)-bicyclo[3.2.0]heptan-6-one;(1R,5R)-bicyclo[3.2.0]heptan-6-one
CID 161069334

Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one?
The IUPAC name of (3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one (CID 102063189) is (3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one.
What is the SMILES notation for (3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one?
The canonical SMILES for (3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one is O=C1CCCCCC[C@H]2CCC[C@@H]12.
What is the InChIKey of (3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one?
The InChIKey is NHDUSBRUDPYAFQ-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20O/c13-12-9-4-2-1-3-6-10-7-5-8-11(10)12/h10-11H,1-9H2/t10-,11+/m0/s1.
What are the key properties of (3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one?
(3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one has a molecular weight of 180.29 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one is sourced from PubChem (CID 102063189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).