1-(7a-hydroxy-3-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[c][1,2]dioxin-4a-yl)ethanone

C15H18O4 — CID 11521784

IUPAC1-(7a-hydroxy-3-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[c][1,2]dioxin-4a-yl)ethanone
SMILESCC(=O)C12CCCC1(O)OOC(c1ccccc1)C2
InChIInChI=1S/C15H18O4/c1-11(16)14-8-5-9-15(14,17)19-18-13(10-14)12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-10H2,1H3
InChIKeyACQCPKOULRSXIR-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.53
Rot. Bonds2

About 1-(7a-hydroxy-3-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[c][1,2]dioxin-4a-yl)ethanone

1-(7a-hydroxy-3-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[c][1,2]dioxin-4a-yl)ethanone (PubChem CID 11521784) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(7a-hydroxy-3-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[c][1,2]dioxin-4a-yl)ethanone.

Molecular Properties

Compound Name1-(7a-hydroxy-3-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[c][1,2]dioxin-4a-yl)ethanone
PubChem CID11521784
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name1-(7a-hydroxy-3-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[c][1,2]dioxin-4a-yl)ethanone
SMILESCC(=O)C12CCCC1(O)OOC(c1ccccc1)C2
InChIInChI=1S/C15H18O4/c1-11(16)14-8-5-9-15(14,17)19-18-13(10-14)12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-10H2,1H3
InChIKeyACQCPKOULRSXIR-UHFFFAOYSA-N
XLogP2.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-(7a-hydroxy-3-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[c][1,2]dioxin-4a-yl)ethanone with MolForge

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Related Compounds

2-Butanone, 4-hydroxy-3,3-dimethyl-4-phenyl-
CID 559566
(1S)-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one
CID 12036149
1-(3-Hydroxy-3,4-dimethyl-6,6-diphenyldioxan-4-yl)ethanone
CID 14983159
2-(Hydroxy(phenyl)methyl)-2-methylcyclohexanone
CID 131538
1-[1-(Hydroxy-phenyl-methyl)-cyclopentyl]-2-phenyl-ethanone
CID 561518
1-Hydroxy-4,4-dimethyl-1-phenylpentan-3-one
CID 6917560
(1R)-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one
CID 13088109
1-(3-Hydroxy-3-methyl-6-phenyldioxan-4-yl)ethanone
CID 14872233
(2S)-2-[(S)-hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one
CID 11085273
6-Hydroxy-6-methyl-9-phenyl-7,8-dioxaspiro[4.5]decan-4-one
CID 11586996
1-Hydroxy-1-methyl-4-phenyl-2,3-dioxaspiro[5.5]undecan-11-one
CID 11594279
(2R)-2-[(R)-hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one
CID 12410095

Frequently Asked Questions

What is the IUPAC name of 1-(7a-hydroxy-3-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[c][1,2]dioxin-4a-yl)ethanone?
The IUPAC name of 1-(7a-hydroxy-3-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[c][1,2]dioxin-4a-yl)ethanone (CID 11521784) is 1-(7a-hydroxy-3-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[c][1,2]dioxin-4a-yl)ethanone.
What is the SMILES notation for 1-(7a-hydroxy-3-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[c][1,2]dioxin-4a-yl)ethanone?
The canonical SMILES for 1-(7a-hydroxy-3-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[c][1,2]dioxin-4a-yl)ethanone is CC(=O)C12CCCC1(O)OOC(c1ccccc1)C2.
What is the InChIKey of 1-(7a-hydroxy-3-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[c][1,2]dioxin-4a-yl)ethanone?
The InChIKey is ACQCPKOULRSXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-11(16)14-8-5-9-15(14,17)19-18-13(10-14)12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-10H2,1H3.
What are the key properties of 1-(7a-hydroxy-3-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[c][1,2]dioxin-4a-yl)ethanone?
1-(7a-hydroxy-3-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[c][1,2]dioxin-4a-yl)ethanone has a molecular weight of 262.31 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7a-hydroxy-3-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[c][1,2]dioxin-4a-yl)ethanone is sourced from PubChem (CID 11521784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).