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

C23H28O3 — CID 11898694

IUPACmethyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@H]2CCCCC2=C2CCCC[C@H]21
InChIInChI=1S/C23H28O3/c1-26-23(25)21-19-14-8-6-12-17(19)16-11-5-7-13-18(16)20(21)22(24)15-9-3-2-4-10-15/h2-4,9-10,18-21H,5-8,11-14H2,1H3/t18-,19+,20-,21-/m0/s1
InChIKeyWNYHDIOZNFFNJJ-WOZUAGRISA-N
MW352.47 g/mol
LogP4.97
Rot. Bonds3

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

methyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate (PubChem CID 11898694) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is methyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate.

Molecular Properties

Compound Namemethyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
PubChem CID11898694
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Namemethyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@H]2CCCCC2=C2CCCC[C@H]21
InChIInChI=1S/C23H28O3/c1-26-23(25)21-19-14-8-6-12-17(19)16-11-5-7-13-18(16)20(21)22(24)15-9-3-2-4-10-15/h2-4,9-10,18-21H,5-8,11-14H2,1H3/t18-,19+,20-,21-/m0/s1
InChIKeyWNYHDIOZNFFNJJ-WOZUAGRISA-N
XLogP4.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
CID 11871174
dimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate
CID 11473099
dimethyl (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate
CID 24870511
methyl (7R,8R,9R,12R,13R)-10-oxo-12,13,15,15-tetraphenyl-11,14,16-trioxa-15-silatricyclo[7.7.1.02,7]heptadec-1-ene-8-carboxylate
CID 11006713
methyl 2-benzhydrylidenecyclohexane-1-carboxylate
CID 131851980
(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,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid
CID 7070925
(8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid
CID 11893852
(8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
CID 6593928
dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021
methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
CID 102464913
7-benzoylazepan-2-one
CID 70255305

Frequently Asked Questions

What is the IUPAC name of methyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate?
The IUPAC name of methyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate (CID 11898694) is methyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate.
What is the SMILES notation for methyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate?
The canonical SMILES for methyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate is COC(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@H]2CCCCC2=C2CCCC[C@H]21.
What is the InChIKey of methyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate?
The InChIKey is WNYHDIOZNFFNJJ-WOZUAGRISA-N. The full InChI is InChI=1S/C23H28O3/c1-26-23(25)21-19-14-8-6-12-17(19)16-11-5-7-13-18(16)20(21)22(24)15-9-3-2-4-10-15/h2-4,9-10,18-21H,5-8,11-14H2,1H3/t18-,19+,20-,21-/m0/s1.
What are the key properties of methyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate?
methyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate has a molecular weight of 352.47 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate is sourced from PubChem (CID 11898694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).