(8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate

C22H25O3- — CID 11871174

IUPAC(8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)c2ccccc2)[C@@H]2CCCCC2=C2CCCC[C@@H]21
InChIInChI=1S/C22H26O3/c23-21(14-8-2-1-3-9-14)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)20(19)22(24)25/h1-3,8-9,17-20H,4-7,10-13H2,(H,24,25)/p-1/t17-,18+,19-,20+/m1/s1
InChIKeyDKWBQLNOCXTUPX-WCIQWLHISA-M
MW337.44 g/mol
LogP3.54
Rot. Bonds3

About (8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate

(8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate (PubChem CID 11871174) has the molecular formula C22H25O3- and a molecular weight of 337.44 g/mol. Its IUPAC name is (8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate.

Molecular Properties

Compound Name(8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
PubChem CID11871174
Molecular FormulaC22H25O3-
Molecular Weight337.44 g/mol
Exact Mass337.18
IUPAC Name(8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)c2ccccc2)[C@@H]2CCCCC2=C2CCCC[C@@H]21
InChIInChI=1S/C22H26O3/c23-21(14-8-2-1-3-9-14)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)20(19)22(24)25/h1-3,8-9,17-20H,4-7,10-13H2,(H,24,25)/p-1/t17-,18+,19-,20+/m1/s1
InChIKeyDKWBQLNOCXTUPX-WCIQWLHISA-M
XLogP3.54
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate with MolForge

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Related Compounds

methyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
CID 11898694
(8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
CID 6593928
(8aS,9R,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid
CID 7070925
(8aR,9S,10R,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid
CID 6359999
(8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid
CID 11893852
2-benzoylcyclotridecan-1-one
CID 101422484
(2-methylidenecycloheptyl)-phenylmethanone
CID 100964803
[(1S)-2-methylidenecycloheptyl]-phenylmethanone
CID 102046859
7-benzoylazepan-2-one
CID 70255305
cyclohexyl(phenyl)methanone;molecular hydrogen
CID 143135360
[(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone
CID 131860529
1-[(5R,7R,7aR)-7-benzoyl-4-phenyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl]ethanone
CID 100952791

Frequently Asked Questions

What is the IUPAC name of (8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate?
The IUPAC name of (8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate (CID 11871174) is (8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate.
What is the SMILES notation for (8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate?
The canonical SMILES for (8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate is O=C([O-])[C@@H]1[C@H](C(=O)c2ccccc2)[C@@H]2CCCCC2=C2CCCC[C@@H]21.
What is the InChIKey of (8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate?
The InChIKey is DKWBQLNOCXTUPX-WCIQWLHISA-M. The full InChI is InChI=1S/C22H26O3/c23-21(14-8-2-1-3-9-14)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)20(19)22(24)25/h1-3,8-9,17-20H,4-7,10-13H2,(H,24,25)/p-1/t17-,18+,19-,20+/m1/s1.
What are the key properties of (8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate?
(8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate is sourced from PubChem (CID 11871174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).