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

C20H30O3 — CID 102193489

IUPAC(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H](O)[C@@]3(C)C(=O)O)C1
InChIInChI=1S/C20H30O3/c1-5-18(2)10-8-14-13(12-18)6-7-15-19(14,3)11-9-16(21)20(15,4)17(22)23/h5-6,14-16,21H,1,7-12H2,2-4H3,(H,22,23)/t14-,15+,16-,18-,19+,20-/m0/s1
InChIKeyYBMBNIGMAOBBDE-AEVHBADWSA-N
MW318.46 g/mol
LogP4.18
Rot. Bonds2

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

(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 102193489) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID102193489
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H](O)[C@@]3(C)C(=O)O)C1
InChIInChI=1S/C20H30O3/c1-5-18(2)10-8-14-13(12-18)6-7-15-19(14,3)11-9-16(21)20(15,4)17(22)23/h5-6,14-16,21H,1,7-12H2,2-4H3,(H,22,23)/t14-,15+,16-,18-,19+,20-/m0/s1
InChIKeyYBMBNIGMAOBBDE-AEVHBADWSA-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 (1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (CID 102193489) is (1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H](O)[C@@]3(C)C(=O)O)C1.
What is the InChIKey of (1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is YBMBNIGMAOBBDE-AEVHBADWSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-18(2)10-8-14-13(12-18)6-7-15-19(14,3)11-9-16(21)20(15,4)17(22)23/h5-6,14-16,21H,1,7-12H2,2-4H3,(H,22,23)/t14-,15+,16-,18-,19+,20-/m0/s1.
What are the key properties of (1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-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 (1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 102193489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).