(4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid

C16H18O4 — CID 56983279

IUPAC(4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]2CCCC[C@]2(C(=O)O)c2ccccc21
InChIInChI=1S/C16H18O4/c17-14(18)12-9-10-5-3-4-8-16(10,15(19)20)13-7-2-1-6-11(12)13/h1-2,6-7,10,12H,3-5,8-9H2,(H,17,18)(H,19,20)/t10-,12-,16+/m0/s1
InChIKeyQQWOERGEARQOKP-KNHMANMVSA-N
MW274.32 g/mol
LogP2.77
Rot. Bonds2

About (4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid

(4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid (PubChem CID 56983279) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid.

Molecular Properties

Compound Name(4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid
PubChem CID56983279
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]2CCCC[C@]2(C(=O)O)c2ccccc21
InChIInChI=1S/C16H18O4/c17-14(18)12-9-10-5-3-4-8-16(10,15(19)20)13-7-2-1-6-11(12)13/h1-2,6-7,10,12H,3-5,8-9H2,(H,17,18)(H,19,20)/t10-,12-,16+/m0/s1
InChIKeyQQWOERGEARQOKP-KNHMANMVSA-N
XLogP2.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid with MolForge

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Related Compounds

6-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid
CID 67911104
1-(2-cyclobutylphenyl)cyclopentane-1-carboxylic acid
CID 117362898
3,3-difluoro-1,2-dihydroindene-1-carboxylic acid
CID 83853596
1-(2-cyclohexylphenyl)cyclobutane-1-carboxylic acid
CID 117399697
1-(2-cyclohexylphenyl)cyclopropane-1-carboxylic acid
CID 117362895
pentacyclo[6.6.6.01,19.02,7.09,14]icosa-2,4,6,9,11,13-hexaene
CID 167615076
7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid
CID 163469121
2-(hydroxymethyl)-1-phenylcyclohexane-1-carboxylic acid
CID 175258328
1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid
CID 117484269
(1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 93484070
(4aS,9R,10aR)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid
CID 125492833
(4aS,9R,10aS)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid
CID 125492834

Frequently Asked Questions

What is the IUPAC name of (4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid?
The IUPAC name of (4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid (CID 56983279) is (4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid.
What is the SMILES notation for (4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid?
The canonical SMILES for (4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid is O=C(O)[C@H]1C[C@@H]2CCCC[C@]2(C(=O)O)c2ccccc21.
What is the InChIKey of (4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid?
The InChIKey is QQWOERGEARQOKP-KNHMANMVSA-N. The full InChI is InChI=1S/C16H18O4/c17-14(18)12-9-10-5-3-4-8-16(10,15(19)20)13-7-2-1-6-11(12)13/h1-2,6-7,10,12H,3-5,8-9H2,(H,17,18)(H,19,20)/t10-,12-,16+/m0/s1.
What are the key properties of (4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid?
(4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid is sourced from PubChem (CID 56983279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).