8a-hydroxy-4a-methyl-3,3-diphenyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one

C21H22O4 — CID 14983155

IUPAC8a-hydroxy-4a-methyl-3,3-diphenyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one
SMILESCC12CC(c3ccccc3)(c3ccccc3)OOC1(O)CCCC2=O
InChIInChI=1S/C21H22O4/c1-19-15-20(16-9-4-2-5-10-16,17-11-6-3-7-12-17)24-25-21(19,23)14-8-13-18(19)22/h2-7,9-12,23H,8,13-15H2,1H3
InChIKeyDTGJWJBVCPXZFH-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.73
Rot. Bonds2

About 8a-hydroxy-4a-methyl-3,3-diphenyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one

8a-hydroxy-4a-methyl-3,3-diphenyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one (PubChem CID 14983155) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 8a-hydroxy-4a-methyl-3,3-diphenyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one.

Molecular Properties

Compound Name8a-hydroxy-4a-methyl-3,3-diphenyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one
PubChem CID14983155
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name8a-hydroxy-4a-methyl-3,3-diphenyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one
SMILESCC12CC(c3ccccc3)(c3ccccc3)OOC1(O)CCCC2=O
InChIInChI=1S/C21H22O4/c1-19-15-20(16-9-4-2-5-10-16,17-11-6-3-7-12-17)24-25-21(19,23)14-8-13-18(19)22/h2-7,9-12,23H,8,13-15H2,1H3
InChIKeyDTGJWJBVCPXZFH-UHFFFAOYSA-N
XLogP3.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8a-hydroxy-4a-methyl-3,3-diphenyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one with MolForge

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Related Compounds

Methyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
CID 21782621
Methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate
CID 155548663
1-[6,6-Bis(4-fluorophenyl)-3-hydroxy-3-methyldioxan-4-yl]ethanone
CID 14872232
1-(3-Hydroxy-3,4-dimethyl-6,6-diphenyldioxan-4-yl)ethanone
CID 14983159
1-[3-Hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone
CID 14872231
1-Hydroxy-1-methyl-4-phenyl-2,3-dioxaspiro[5.5]undecan-11-one
CID 11594279
(3R,4aR,8aS)-8a-hydroxy-4a-methyl-3-phenyl-4,6,7,8-tetrahydro-3H-benzo[c][1,2]dioxin-5-one
CID 13757554
4-Acetyl-3-methyl-6,6-diphenyl-1,2-dioxan-3-ol
CID 14872228
7a-hydroxy-4a-methyl-3,3-diphenyl-6,7-dihydro-4H-cyclopenta[c][1,2]dioxin-5-one
CID 14983156
1-Hydroxy-4,4-diphenyl-2,3-dioxabicyclo[4.4.0]decan-7-one
CID 14983160
3,3-Bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one
CID 14983161
4-Hydroxy-2,4-dimethyl-2-(diphenylhydroxymethyl)-valeric acid
CID 129671314

Frequently Asked Questions

What is the IUPAC name of 8a-hydroxy-4a-methyl-3,3-diphenyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one?
The IUPAC name of 8a-hydroxy-4a-methyl-3,3-diphenyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one (CID 14983155) is 8a-hydroxy-4a-methyl-3,3-diphenyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one.
What is the SMILES notation for 8a-hydroxy-4a-methyl-3,3-diphenyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one?
The canonical SMILES for 8a-hydroxy-4a-methyl-3,3-diphenyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one is CC12CC(c3ccccc3)(c3ccccc3)OOC1(O)CCCC2=O.
What is the InChIKey of 8a-hydroxy-4a-methyl-3,3-diphenyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one?
The InChIKey is DTGJWJBVCPXZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-19-15-20(16-9-4-2-5-10-16,17-11-6-3-7-12-17)24-25-21(19,23)14-8-13-18(19)22/h2-7,9-12,23H,8,13-15H2,1H3.
What are the key properties of 8a-hydroxy-4a-methyl-3,3-diphenyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one?
8a-hydroxy-4a-methyl-3,3-diphenyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one has a molecular weight of 338.40 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-hydroxy-4a-methyl-3,3-diphenyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one is sourced from PubChem (CID 14983155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).