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

C20H30O3 — CID 73350767

IUPAC(1R,4aS,4bS,7R,9R,10aS)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC=C[C@]1(C)C=C2[C@H](O)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1
InChIInChI=1S/C20H30O3/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/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)/t14-,15-,16+,18+,19+,20-/m1/s1
InChIKeyPLKOJNUQWAKPNC-CWQWKTJFSA-N
MW318.46 g/mol
LogP4.18
Rot. Bonds2

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

(1R,4aS,4bS,7R,9R,10aS)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 73350767) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,4aS,4bS,7R,9R,10aS)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,4bS,7R,9R,10aS)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID73350767
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,4aS,4bS,7R,9R,10aS)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC=C[C@]1(C)C=C2[C@H](O)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1
InChIInChI=1S/C20H30O3/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/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)/t14-,15-,16+,18+,19+,20-/m1/s1
InChIKeyPLKOJNUQWAKPNC-CWQWKTJFSA-N
XLogP4.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bS,7R,9R,10aS)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,4bS,7R,9R,10aS)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (CID 73350767) is (1R,4aS,4bS,7R,9R,10aS)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,4bS,7R,9R,10aS)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,4bS,7R,9R,10aS)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is C=C[C@]1(C)C=C2[C@H](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,9R,10aS)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is PLKOJNUQWAKPNC-CWQWKTJFSA-N. The full InChI is InChI=1S/C20H30O3/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/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)/t14-,15-,16+,18+,19+,20-/m1/s1.
What are the key properties of (1R,4aS,4bS,7R,9R,10aS)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,4bS,7R,9R,10aS)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 318.46 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bS,7R,9R,10aS)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 73350767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).