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

C20H30O3 — CID 51040469

IUPAC(1R,4aS,6S,7S,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC=C[C@]1(C)CC2=C(C[C@@H]1O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIInChI=1S/C20H30O3/c1-5-18(2)12-13-7-8-15-19(3,14(13)11-16(18)21)9-6-10-20(15,4)17(22)23/h5,15-16,21H,1,6-12H2,2-4H3,(H,22,23)/t15-,16+,18-,19-,20-/m1/s1
InChIKeyYMYLSONMRJEVBJ-QQXMDYFESA-N
MW318.46 g/mol
LogP4.32
Rot. Bonds2

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

(1R,4aS,6S,7S,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 51040469) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,4aS,6S,7S,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,6S,7S,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID51040469
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,4aS,6S,7S,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC=C[C@]1(C)CC2=C(C[C@@H]1O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIInChI=1S/C20H30O3/c1-5-18(2)12-13-7-8-15-19(3,14(13)11-16(18)21)9-6-10-20(15,4)17(22)23/h5,15-16,21H,1,6-12H2,2-4H3,(H,22,23)/t15-,16+,18-,19-,20-/m1/s1
InChIKeyYMYLSONMRJEVBJ-QQXMDYFESA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,6S,7S,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,6S,7S,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (CID 51040469) is (1R,4aS,6S,7S,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,6S,7S,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,6S,7S,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is C=C[C@]1(C)CC2=C(C[C@@H]1O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2.
What is the InChIKey of (1R,4aS,6S,7S,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is YMYLSONMRJEVBJ-QQXMDYFESA-N. The full InChI is InChI=1S/C20H30O3/c1-5-18(2)12-13-7-8-15-19(3,14(13)11-16(18)21)9-6-10-20(15,4)17(22)23/h5,15-16,21H,1,6-12H2,2-4H3,(H,22,23)/t15-,16+,18-,19-,20-/m1/s1.
What are the key properties of (1R,4aS,6S,7S,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,6S,7S,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 318.46 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,6S,7S,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 51040469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).