(3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

C9H12O3 — CID 10630933

IUPAC(3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2CC=CC(=O)[C@@H]2O1
InChIInChI=1S/C9H12O3/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-4,7-8H,5H2,1-2H3/t7-,8+/m1/s1
InChIKeyYDSWYZSMUIRRRC-SFYZADRCSA-N
MW168.19 g/mol
LogP1.04
Rot. Bonds

About (3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

(3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (PubChem CID 10630933) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
PubChem CID10630933
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2CC=CC(=O)[C@@H]2O1
InChIInChI=1S/C9H12O3/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-4,7-8H,5H2,1-2H3/t7-,8+/m1/s1
InChIKeyYDSWYZSMUIRRRC-SFYZADRCSA-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
(3aS,7aS)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10866727
(1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 11126662
7-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 85408430
(3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 130765230
(2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hepta-2,4-dien-1-one
CID 134981928
ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate
CID 138967706
(3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one
CID 45115835
(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde
CID 10922676
(3aR,7aR)-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
CID 10990470
(3aR,7aR)-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
CID 11137753

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (CID 10630933) is (3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is CC1(C)O[C@@H]2CC=CC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is YDSWYZSMUIRRRC-SFYZADRCSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-4,7-8H,5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
(3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-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 (3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 10630933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).