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

C21H25O2- — CID 6593928

IUPAC(8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
SMILESO=C([O-])[C@@H]1[C@@H](c2ccccc2)[C@H]2CCCCC2=C2CCCC[C@@H]21
InChIInChI=1S/C21H26O2/c22-21(23)20-18-13-7-5-11-16(18)15-10-4-6-12-17(15)19(20)14-8-2-1-3-9-14/h1-3,8-9,17-20H,4-7,10-13H2,(H,22,23)/p-1/t17-,18-,19-,20-/m0/s1
InChIKeyXYVBIIPPBRNKCC-MUGJNUQGSA-M
MW309.43 g/mol
LogP3.83
Rot. Bonds2

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

(8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate (PubChem CID 6593928) has the molecular formula C21H25O2- and a molecular weight of 309.43 g/mol. Its IUPAC name is (8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate.

Molecular Properties

Compound Name(8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
PubChem CID6593928
Molecular FormulaC21H25O2-
Molecular Weight309.43 g/mol
Exact Mass309.19
IUPAC Name(8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
SMILESO=C([O-])[C@@H]1[C@@H](c2ccccc2)[C@H]2CCCCC2=C2CCCC[C@@H]21
InChIInChI=1S/C21H26O2/c22-21(23)20-18-13-7-5-11-16(18)15-10-4-6-12-17(15)19(20)14-8-2-1-3-9-14/h1-3,8-9,17-20H,4-7,10-13H2,(H,22,23)/p-1/t17-,18-,19-,20-/m0/s1
InChIKeyXYVBIIPPBRNKCC-MUGJNUQGSA-M
XLogP3.83
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
(8aR,9S,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
CID 11871174
(8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid
CID 11893852
methyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
CID 11898694
(1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
CID 22296712
9,10-diphenyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 140505234
7-phenylbicyclo[3.1.1]heptane-6-carboxamide
CID 3264055
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319
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
(1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate
CID 6946149
cis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid
CID 158372256

Frequently Asked Questions

What is the IUPAC name of (8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate?
The IUPAC name of (8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate (CID 6593928) is (8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate.
What is the SMILES notation for (8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate?
The canonical SMILES for (8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate is O=C([O-])[C@@H]1[C@@H](c2ccccc2)[C@H]2CCCCC2=C2CCCC[C@@H]21.
What is the InChIKey of (8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate?
The InChIKey is XYVBIIPPBRNKCC-MUGJNUQGSA-M. The full InChI is InChI=1S/C21H26O2/c22-21(23)20-18-13-7-5-11-16(18)15-10-4-6-12-17(15)19(20)14-8-2-1-3-9-14/h1-3,8-9,17-20H,4-7,10-13H2,(H,22,23)/p-1/t17-,18-,19-,20-/m0/s1.
What are the key properties of (8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate?
(8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate is sourced from PubChem (CID 6593928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).