(4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one

C14H16O — CID 141032918

IUPAC(4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one
SMILESO=C1CC[C@@H]2c3ccccc3CC[C@H]2C1
InChIInChI=1S/C14H16O/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-4,11,14H,5-9H2/t11-,14-/m0/s1
InChIKeyLHLRFTACPSHIIN-FZMZJTMJSA-N
MW200.28 g/mol
LogP3.09
Rot. Bonds

About (4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one

(4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one (PubChem CID 141032918) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is (4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one.

Molecular Properties

Compound Name(4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one
PubChem CID141032918
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name(4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one
SMILESO=C1CC[C@@H]2c3ccccc3CC[C@H]2C1
InChIInChI=1S/C14H16O/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-4,11,14H,5-9H2/t11-,14-/m0/s1
InChIKeyLHLRFTACPSHIIN-FZMZJTMJSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 134946753
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CID 19707357
4-[(1S)-2,3-dihydro-1H-inden-1-yl]piperidine
CID 92981221
(3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole
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CID 10997766
2,3,4,4a,9,9a-hexahydro-1H-fluorene
CID 519137
4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one
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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one?
The IUPAC name of (4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one (CID 141032918) is (4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one.
What is the SMILES notation for (4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one?
The canonical SMILES for (4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one is O=C1CC[C@@H]2c3ccccc3CC[C@H]2C1.
What is the InChIKey of (4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one?
The InChIKey is LHLRFTACPSHIIN-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H16O/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-4,11,14H,5-9H2/t11-,14-/m0/s1.
What are the key properties of (4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one?
(4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one has a molecular weight of 200.28 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one is sourced from PubChem (CID 141032918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).