(1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

C20H30O4 — CID 10914619

IUPAC(1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC=C[C@]1(C)CC[C@@]2(O)[C@@H](C1)C(=O)CC1[C@](C)(C(=O)O)CCC[C@]12C
InChIInChI=1S/C20H30O4/c1-5-17(2)9-10-20(24)13(12-17)14(21)11-15-18(3,16(22)23)7-6-8-19(15,20)4/h5,13,15,24H,1,6-12H2,2-4H3,(H,22,23)/t13-,15?,17+,18+,19+,20+/m0/s1
InChIKeyQWUJSFMPRYDMES-LBDOQNLRSA-N
MW334.46 g/mol
LogP3.58
Rot. Bonds2

About (1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 10914619) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID10914619
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC=C[C@]1(C)CC[C@@]2(O)[C@@H](C1)C(=O)CC1[C@](C)(C(=O)O)CCC[C@]12C
InChIInChI=1S/C20H30O4/c1-5-17(2)9-10-20(24)13(12-17)14(21)11-15-18(3,16(22)23)7-6-8-19(15,20)4/h5,13,15,24H,1,6-12H2,2-4H3,(H,22,23)/t13-,15?,17+,18+,19+,20+/m0/s1
InChIKeyQWUJSFMPRYDMES-LBDOQNLRSA-N
XLogP3.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (CID 10914619) is (1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is C=C[C@]1(C)CC[C@@]2(O)[C@@H](C1)C(=O)CC1[C@](C)(C(=O)O)CCC[C@]12C.
What is the InChIKey of (1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is QWUJSFMPRYDMES-LBDOQNLRSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-17(2)9-10-20(24)13(12-17)14(21)11-15-18(3,16(22)23)7-6-8-19(15,20)4/h5,13,15,24H,1,6-12H2,2-4H3,(H,22,23)/t13-,15?,17+,18+,19+,20+/m0/s1.
What are the key properties of (1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 10914619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).