(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

C20H30O2 — CID 11543995

IUPAC(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)=C1CCC2=C(CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1
InChIInChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h17H,5-12H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
InChIKeySYMPSTMTYSPKHY-MISYRCLQSA-N
MW302.46 g/mol
LogP5.49
Rot. Bonds1

About (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 11543995) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID11543995
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)=C1CCC2=C(CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1
InChIInChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h17H,5-12H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
InChIKeySYMPSTMTYSPKHY-MISYRCLQSA-N
XLogP5.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (CID 11543995) is (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is CC(C)=C1CCC2=C(CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1.
What is the InChIKey of (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is SYMPSTMTYSPKHY-MISYRCLQSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h17H,5-12H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1.
What are the key properties of (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 302.46 g/mol, XLogP of 5.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 11543995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).