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

C20H30O4 — CID 11131444

IUPAC(1R,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@@H]3CC(=O)[C@@]2(O)C1
InChIInChI=1S/C20H30O4/c1-5-17(2)10-7-13-18(3)8-6-9-19(4,16(22)23)14(18)11-15(21)20(13,24)12-17/h5,13-14,24H,1,6-12H2,2-4H3,(H,22,23)/t13-,14-,17+,18-,19-,20-/m1/s1
InChIKeySRYLEQUXDFZXNR-JSTLVUAASA-N
MW334.46 g/mol
LogP3.58
Rot. Bonds2

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

(1R,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 11131444) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID11131444
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@@H]3CC(=O)[C@@]2(O)C1
InChIInChI=1S/C20H30O4/c1-5-17(2)10-7-13-18(3)8-6-9-19(4,16(22)23)14(18)11-15(21)20(13,24)12-17/h5,13-14,24H,1,6-12H2,2-4H3,(H,22,23)/t13-,14-,17+,18-,19-,20-/m1/s1
InChIKeySRYLEQUXDFZXNR-JSTLVUAASA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (CID 11131444) is (1R,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@@H]3CC(=O)[C@@]2(O)C1.
What is the InChIKey of (1R,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is SRYLEQUXDFZXNR-JSTLVUAASA-N. The full InChI is InChI=1S/C20H30O4/c1-5-17(2)10-7-13-18(3)8-6-9-19(4,16(22)23)14(18)11-15(21)20(13,24)12-17/h5,13-14,24H,1,6-12H2,2-4H3,(H,22,23)/t13-,14-,17+,18-,19-,20-/m1/s1.
What are the key properties of (1R,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,4b,5,6,8,10,10a-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,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 11131444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).