(8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid

C16H22O4 — CID 11893852

IUPAC(8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)O)[C@@H]2CCCCC2=C2CCCC[C@H]21
InChIInChI=1S/C16H22O4/c17-15(18)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16(19)20/h11-14H,1-8H2,(H,17,18)(H,19,20)/t11-,12-,13-,14-/m1/s1
InChIKeyAXNMRIPCEFWJAQ-AAVRWANBSA-N
MW278.35 g/mol
LogP3.08
Rot. Bonds2

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

(8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid (PubChem CID 11893852) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid.

Molecular Properties

Compound Name(8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid
PubChem CID11893852
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)O)[C@@H]2CCCCC2=C2CCCC[C@H]21
InChIInChI=1S/C16H22O4/c17-15(18)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16(19)20/h11-14H,1-8H2,(H,17,18)(H,19,20)/t11-,12-,13-,14-/m1/s1
InChIKeyAXNMRIPCEFWJAQ-AAVRWANBSA-N
XLogP3.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
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
(8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
CID 6593928
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
methyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
CID 11898694
(2S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 134081589
(1R,4S)-bicyclo[2.1.0]pentane-5-carboxylic acid
CID 55300069
(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 98557571
(3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione
CID 98532966
(1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione
CID 22295820
4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
CID 628856

Frequently Asked Questions

What is the IUPAC name of (8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid?
The IUPAC name of (8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid (CID 11893852) is (8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid.
What is the SMILES notation for (8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid?
The canonical SMILES for (8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid is O=C(O)[C@H]1[C@H](C(=O)O)[C@@H]2CCCCC2=C2CCCC[C@H]21.
What is the InChIKey of (8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid?
The InChIKey is AXNMRIPCEFWJAQ-AAVRWANBSA-N. The full InChI is InChI=1S/C16H22O4/c17-15(18)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16(19)20/h11-14H,1-8H2,(H,17,18)(H,19,20)/t11-,12-,13-,14-/m1/s1.
What are the key properties of (8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid?
(8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid is sourced from PubChem (CID 11893852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).