(2S,4aS,7S,8aR)-7-methyl-4-methylidene-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene

C17H22O — CID 7074903

IUPAC(2S,4aS,7S,8aR)-7-methyl-4-methylidene-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene
SMILESC=C1C[C@@H](c2ccccc2)O[C@@H]2C[C@@H](C)CC[C@@H]12
InChIInChI=1S/C17H22O/c1-12-8-9-15-13(2)11-16(18-17(15)10-12)14-6-4-3-5-7-14/h3-7,12,15-17H,2,8-11H2,1H3/t12-,15-,16-,17+/m0/s1
InChIKeyGLFDCGKHCDCFLI-OSMBCOQSSA-N
MW242.36 g/mol
LogP4.51
Rot. Bonds1

About (2S,4aS,7S,8aR)-7-methyl-4-methylidene-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene

(2S,4aS,7S,8aR)-7-methyl-4-methylidene-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene (PubChem CID 7074903) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (2S,4aS,7S,8aR)-7-methyl-4-methylidene-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene.

Molecular Properties

Compound Name(2S,4aS,7S,8aR)-7-methyl-4-methylidene-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene
PubChem CID7074903
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(2S,4aS,7S,8aR)-7-methyl-4-methylidene-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene
SMILESC=C1C[C@@H](c2ccccc2)O[C@@H]2C[C@@H](C)CC[C@@H]12
InChIInChI=1S/C17H22O/c1-12-8-9-15-13(2)11-16(18-17(15)10-12)14-6-4-3-5-7-14/h3-7,12,15-17H,2,8-11H2,1H3/t12-,15-,16-,17+/m0/s1
InChIKeyGLFDCGKHCDCFLI-OSMBCOQSSA-N
XLogP4.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
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 (2S,4aS,7S,8aR)-7-methyl-4-methylidene-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene?
The IUPAC name of (2S,4aS,7S,8aR)-7-methyl-4-methylidene-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene (CID 7074903) is (2S,4aS,7S,8aR)-7-methyl-4-methylidene-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene.
What is the SMILES notation for (2S,4aS,7S,8aR)-7-methyl-4-methylidene-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene?
The canonical SMILES for (2S,4aS,7S,8aR)-7-methyl-4-methylidene-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene is C=C1C[C@@H](c2ccccc2)O[C@@H]2C[C@@H](C)CC[C@@H]12.
What is the InChIKey of (2S,4aS,7S,8aR)-7-methyl-4-methylidene-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene?
The InChIKey is GLFDCGKHCDCFLI-OSMBCOQSSA-N. The full InChI is InChI=1S/C17H22O/c1-12-8-9-15-13(2)11-16(18-17(15)10-12)14-6-4-3-5-7-14/h3-7,12,15-17H,2,8-11H2,1H3/t12-,15-,16-,17+/m0/s1.
What are the key properties of (2S,4aS,7S,8aR)-7-methyl-4-methylidene-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene?
(2S,4aS,7S,8aR)-7-methyl-4-methylidene-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene has a molecular weight of 242.36 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,7S,8aR)-7-methyl-4-methylidene-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene is sourced from PubChem (CID 7074903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).