6a-hydroxy-1,1-dimethyl-3-phenyl-5,6-dihydro-4H-pentalen-2-one

C16H18O2 — CID 138963868

IUPAC6a-hydroxy-1,1-dimethyl-3-phenyl-5,6-dihydro-4H-pentalen-2-one
SMILESCC1(C)C(=O)C(c2ccccc2)=C2CCCC21O
InChIInChI=1S/C16H18O2/c1-15(2)14(17)13(11-7-4-3-5-8-11)12-9-6-10-16(12,15)18/h3-5,7-8,18H,6,9-10H2,1-2H3
InChIKeySZRSNPQWXHPOQD-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.96
Rot. Bonds1

About 6a-hydroxy-1,1-dimethyl-3-phenyl-5,6-dihydro-4H-pentalen-2-one

6a-hydroxy-1,1-dimethyl-3-phenyl-5,6-dihydro-4H-pentalen-2-one (PubChem CID 138963868) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 6a-hydroxy-1,1-dimethyl-3-phenyl-5,6-dihydro-4H-pentalen-2-one.

Molecular Properties

Compound Name6a-hydroxy-1,1-dimethyl-3-phenyl-5,6-dihydro-4H-pentalen-2-one
PubChem CID138963868
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name6a-hydroxy-1,1-dimethyl-3-phenyl-5,6-dihydro-4H-pentalen-2-one
SMILESCC1(C)C(=O)C(c2ccccc2)=C2CCCC21O
InChIInChI=1S/C16H18O2/c1-15(2)14(17)13(11-7-4-3-5-8-11)12-9-6-10-16(12,15)18/h3-5,7-8,18H,6,9-10H2,1-2H3
InChIKeySZRSNPQWXHPOQD-UHFFFAOYSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Mls002638215
CID 223673
3,5-Dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
CID 127043086
Helilupolone
CID 42607731
2,5-Diethyl-3,4-diphenyl-4-hydroxy-2-cyclopenten-1-one
CID 220292
3,5-Dihydroxy-2-(3-(2-methylphenyl)propanoyl)-4,6,6-triisopentylcyclohexa-2,4-dienone
CID 66691272
3,5-Dihydroxy-4,6,6-tris(3-methylbutyl)-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
CID 56933291
3,5-Dihydroxy-4,6,6-tris(3-methylbutyl)-2-(2-methyl-3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
CID 66691082
3,5-Dihydroxy-4,6,6-tripentyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
CID 66691109
(3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one
CID 134959831
4-Hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one
CID 353465
1-Hydroxy-5-methyl-1,1-diphenylhex-4-en-3-one
CID 744417
Cambridge id 5553054
CID 2852053

Frequently Asked Questions

What is the IUPAC name of 6a-hydroxy-1,1-dimethyl-3-phenyl-5,6-dihydro-4H-pentalen-2-one?
The IUPAC name of 6a-hydroxy-1,1-dimethyl-3-phenyl-5,6-dihydro-4H-pentalen-2-one (CID 138963868) is 6a-hydroxy-1,1-dimethyl-3-phenyl-5,6-dihydro-4H-pentalen-2-one.
What is the SMILES notation for 6a-hydroxy-1,1-dimethyl-3-phenyl-5,6-dihydro-4H-pentalen-2-one?
The canonical SMILES for 6a-hydroxy-1,1-dimethyl-3-phenyl-5,6-dihydro-4H-pentalen-2-one is CC1(C)C(=O)C(c2ccccc2)=C2CCCC21O.
What is the InChIKey of 6a-hydroxy-1,1-dimethyl-3-phenyl-5,6-dihydro-4H-pentalen-2-one?
The InChIKey is SZRSNPQWXHPOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-15(2)14(17)13(11-7-4-3-5-8-11)12-9-6-10-16(12,15)18/h3-5,7-8,18H,6,9-10H2,1-2H3.
What are the key properties of 6a-hydroxy-1,1-dimethyl-3-phenyl-5,6-dihydro-4H-pentalen-2-one?
6a-hydroxy-1,1-dimethyl-3-phenyl-5,6-dihydro-4H-pentalen-2-one has a molecular weight of 242.32 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-hydroxy-1,1-dimethyl-3-phenyl-5,6-dihydro-4H-pentalen-2-one is sourced from PubChem (CID 138963868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).