7-methyl-5a,9a-dihydro-1,5-benzodioxepin-3-one

C10H12O3 — CID 53433846

IUPAC7-methyl-5a,9a-dihydro-1,5-benzodioxepin-3-one
SMILESCC1=CC2OCC(=O)COC2C=C1
InChIInChI=1S/C10H12O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4,9-10H,5-6H2,1H3
InChIKeyZFTLPTYXQVNGCV-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.86
Rot. Bonds

About 7-methyl-5a,9a-dihydro-1,5-benzodioxepin-3-one

7-methyl-5a,9a-dihydro-1,5-benzodioxepin-3-one (PubChem CID 53433846) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 7-methyl-5a,9a-dihydro-1,5-benzodioxepin-3-one.

Molecular Properties

Compound Name7-methyl-5a,9a-dihydro-1,5-benzodioxepin-3-one
PubChem CID53433846
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name7-methyl-5a,9a-dihydro-1,5-benzodioxepin-3-one
SMILESCC1=CC2OCC(=O)COC2C=C1
InChIInChI=1S/C10H12O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4,9-10H,5-6H2,1H3
InChIKeyZFTLPTYXQVNGCV-UHFFFAOYSA-N
XLogP0.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-methylcyclopenta-2,4-diene-1-carbaldehyde
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(1R,2S)-4-methylcyclohexa-3,5-diene-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5a,9a-dihydro-1,5-benzodioxepin-3-one?
The IUPAC name of 7-methyl-5a,9a-dihydro-1,5-benzodioxepin-3-one (CID 53433846) is 7-methyl-5a,9a-dihydro-1,5-benzodioxepin-3-one.
What is the SMILES notation for 7-methyl-5a,9a-dihydro-1,5-benzodioxepin-3-one?
The canonical SMILES for 7-methyl-5a,9a-dihydro-1,5-benzodioxepin-3-one is CC1=CC2OCC(=O)COC2C=C1.
What is the InChIKey of 7-methyl-5a,9a-dihydro-1,5-benzodioxepin-3-one?
The InChIKey is ZFTLPTYXQVNGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4,9-10H,5-6H2,1H3.
What are the key properties of 7-methyl-5a,9a-dihydro-1,5-benzodioxepin-3-one?
7-methyl-5a,9a-dihydro-1,5-benzodioxepin-3-one has a molecular weight of 180.20 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5a,9a-dihydro-1,5-benzodioxepin-3-one is sourced from PubChem (CID 53433846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).