(1R,4aS,4bS,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

C20H28O3 — CID 73356807

IUPAC(1R,4aS,4bS,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILESC=C[C@]1(C)C=C2C(=O)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1
InChIInChI=1S/C20H28O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14,16H,1,6-11H2,2-4H3,(H,22,23)/t14-,16+,18+,19+,20-/m1/s1
InChIKeyTWQIAJPCUCIDQX-YANNOABASA-N
MW316.44 g/mol
LogP4.39
Rot. Bonds2

About (1R,4aS,4bS,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

(1R,4aS,4bS,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid (PubChem CID 73356807) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,4aS,4bS,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,4bS,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
PubChem CID73356807
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,4aS,4bS,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILESC=C[C@]1(C)C=C2C(=O)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1
InChIInChI=1S/C20H28O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14,16H,1,6-11H2,2-4H3,(H,22,23)/t14-,16+,18+,19+,20-/m1/s1
InChIKeyTWQIAJPCUCIDQX-YANNOABASA-N
XLogP4.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4aS,4bS,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bS,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,4bS,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid (CID 73356807) is (1R,4aS,4bS,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,4bS,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,4bS,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid is C=C[C@]1(C)C=C2C(=O)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1.
What is the InChIKey of (1R,4aS,4bS,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
The InChIKey is TWQIAJPCUCIDQX-YANNOABASA-N. The full InChI is InChI=1S/C20H28O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14,16H,1,6-11H2,2-4H3,(H,22,23)/t14-,16+,18+,19+,20-/m1/s1.
What are the key properties of (1R,4aS,4bS,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
(1R,4aS,4bS,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bS,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 73356807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).