2,7a-dimethyl-3a,4-dihydro-1,3-benzodioxol-5-one

C9H12O3 — CID 13398825

IUPAC2,7a-dimethyl-3a,4-dihydro-1,3-benzodioxol-5-one
SMILESCC1OC2CC(=O)C=CC2(C)O1
InChIInChI=1S/C9H12O3/c1-6-11-8-5-7(10)3-4-9(8,2)12-6/h3-4,6,8H,5H2,1-2H3
InChIKeyBSMMLVHHLGUGMW-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.04
Rot. Bonds

About 2,7a-dimethyl-3a,4-dihydro-1,3-benzodioxol-5-one

2,7a-dimethyl-3a,4-dihydro-1,3-benzodioxol-5-one (PubChem CID 13398825) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2,7a-dimethyl-3a,4-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name2,7a-dimethyl-3a,4-dihydro-1,3-benzodioxol-5-one
PubChem CID13398825
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2,7a-dimethyl-3a,4-dihydro-1,3-benzodioxol-5-one
SMILESCC1OC2CC(=O)C=CC2(C)O1
InChIInChI=1S/C9H12O3/c1-6-11-8-5-7(10)3-4-9(8,2)12-6/h3-4,6,8H,5H2,1-2H3
InChIKeyBSMMLVHHLGUGMW-UHFFFAOYSA-N
XLogP1.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,7aS)-2,2-Dimethyl-3a,4-dihydrobenzo[d][1,3]dioxol-5(7aH)-one
CID 12403840
1,3-Benzodioxol-5(4H)-one, 3a,7a-dihydro-2,2-dimethyl-, cis-
CID 10329700
7,7-Dimethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 44324183
(3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 11392234
(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378978
(2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364650
(3aS,7aR)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364651
(2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364652
(2R,3aS,7aR)-7a-methyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364653
(2R,3aS,7aR)-2-but-3-enyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364654
(2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364655
(2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364656

Frequently Asked Questions

What is the IUPAC name of 2,7a-dimethyl-3a,4-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of 2,7a-dimethyl-3a,4-dihydro-1,3-benzodioxol-5-one (CID 13398825) is 2,7a-dimethyl-3a,4-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for 2,7a-dimethyl-3a,4-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for 2,7a-dimethyl-3a,4-dihydro-1,3-benzodioxol-5-one is CC1OC2CC(=O)C=CC2(C)O1.
What is the InChIKey of 2,7a-dimethyl-3a,4-dihydro-1,3-benzodioxol-5-one?
The InChIKey is BSMMLVHHLGUGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-11-8-5-7(10)3-4-9(8,2)12-6/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 2,7a-dimethyl-3a,4-dihydro-1,3-benzodioxol-5-one?
2,7a-dimethyl-3a,4-dihydro-1,3-benzodioxol-5-one has a molecular weight of 168.19 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7a-dimethyl-3a,4-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 13398825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).