4,5,5a,6,7,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyren-1-one

C16H22O — CID 57353582

IUPAC4,5,5a,6,7,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyren-1-one
SMILESO=C1CC=C2CCC3CCCC4CCC1C2C34
InChIInChI=1S/C16H22O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h7,10-11,13,15-16H,1-6,8-9H2
InChIKeyXIQPTKRKZRGTLA-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.74
Rot. Bonds

About 4,5,5a,6,7,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyren-1-one

4,5,5a,6,7,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyren-1-one (PubChem CID 57353582) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 4,5,5a,6,7,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyren-1-one.

Molecular Properties

Compound Name4,5,5a,6,7,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyren-1-one
PubChem CID57353582
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name4,5,5a,6,7,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyren-1-one
SMILESO=C1CC=C2CCC3CCCC4CCC1C2C34
InChIInChI=1S/C16H22O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h7,10-11,13,15-16H,1-6,8-9H2
InChIKeyXIQPTKRKZRGTLA-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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bicyclo[3.2.0]heptan-2-one
CID 543759
ethane;6-[(Z)-pent-3-enyl]-1,2,3,3a,4,5,5a,6,7,9,10,10a,10b,10c-tetradecahydropyrene
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(8aS)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene
CID 143216402
tetracyclo[6.5.2.04,15.011,14]pentadecane
CID 91584207
(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione
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(1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione
CID 95907328
(1S,4S,7R,10S)-tricyclo[5.2.1.04,10]decan-2-one
CID 95565105
(3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one
CID 102063189
(1S,5S)-bicyclo[3.2.0]heptan-6-one;(1R,5R)-bicyclo[3.2.0]heptan-6-one
CID 161069334
5-diazo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-one
CID 173255778

Frequently Asked Questions

What is the IUPAC name of 4,5,5a,6,7,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyren-1-one?
The IUPAC name of 4,5,5a,6,7,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyren-1-one (CID 57353582) is 4,5,5a,6,7,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyren-1-one.
What is the SMILES notation for 4,5,5a,6,7,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyren-1-one?
The canonical SMILES for 4,5,5a,6,7,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyren-1-one is O=C1CC=C2CCC3CCCC4CCC1C2C34.
What is the InChIKey of 4,5,5a,6,7,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyren-1-one?
The InChIKey is XIQPTKRKZRGTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h7,10-11,13,15-16H,1-6,8-9H2.
What are the key properties of 4,5,5a,6,7,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyren-1-one?
4,5,5a,6,7,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyren-1-one has a molecular weight of 230.35 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5a,6,7,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyren-1-one is sourced from PubChem (CID 57353582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).