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

C21H26O2 — CID 7070925

IUPAC(8aS,9R,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid
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)/t17-,18+,19-,20+/m0/s1
InChIKeyXYVBIIPPBRNKCC-ZGXWSNOMSA-N
MW310.44 g/mol
LogP5.16
Rot. Bonds2

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

(8aS,9R,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid (PubChem CID 7070925) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (8aS,9R,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid.

Molecular Properties

Compound Name(8aS,9R,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid
PubChem CID7070925
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(8aS,9R,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid
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)/t17-,18+,19-,20+/m0/s1
InChIKeyXYVBIIPPBRNKCC-ZGXWSNOMSA-N
XLogP5.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(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,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
CID 6593928
(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,10R,10aS)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
CID 11871174
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
(1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid
CID 130428279
7-phenylbicyclo[3.1.1]heptane-6-carboxamide
CID 3264055
(1R,2R,3S,4S)-3-phenyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 160553731
cis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid
CID 158372256
2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 83481885

Frequently Asked Questions

What is the IUPAC name of (8aS,9R,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid?
The IUPAC name of (8aS,9R,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid (CID 7070925) is (8aS,9R,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid.
What is the SMILES notation for (8aS,9R,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid?
The canonical SMILES for (8aS,9R,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid is O=C(O)[C@H]1[C@@H](c2ccccc2)[C@H]2CCCCC2=C2CCCC[C@H]21.
What is the InChIKey of (8aS,9R,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid?
The InChIKey is XYVBIIPPBRNKCC-ZGXWSNOMSA-N. 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)/t17-,18+,19-,20+/m0/s1.
What are the key properties of (8aS,9R,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid?
(8aS,9R,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid has a molecular weight of 310.44 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,9R,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid is sourced from PubChem (CID 7070925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).