(3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one

C9H11ClO3 — CID 101220203

IUPAC(3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@H]2CC(=O)C=C(Cl)[C@H]2O1
InChIInChI=1S/C9H11ClO3/c1-9(2)12-7-4-5(11)3-6(10)8(7)13-9/h3,7-8H,4H2,1-2H3/t7-,8+/m0/s1
InChIKeyXGZDSLBBMHPWAY-JGVFFNPUSA-N
MW202.64 g/mol
LogP1.60
Rot. Bonds

About (3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one

(3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (PubChem CID 101220203) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is (3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
PubChem CID101220203
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Name(3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@H]2CC(=O)C=C(Cl)[C@H]2O1
InChIInChI=1S/C9H11ClO3/c1-9(2)12-7-4-5(11)3-6(10)8(7)13-9/h3,7-8H,4H2,1-2H3/t7-,8+/m0/s1
InChIKeyXGZDSLBBMHPWAY-JGVFFNPUSA-N
XLogP1.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one with MolForge

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Related Compounds

(3aR,7aS)-2,2-Dimethyl-3a,4-dihydrobenzo[d][1,3]dioxol-5(7aH)-one
CID 12403840
(3aR,4S,7aS)-4-bromo-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 134875056
1,3-Benzodioxol-5(4H)-one, 3a,7a-dihydro-2,2-dimethyl-, cis-
CID 10329700
(3aS,4S,7aS)-7-chloro-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 101220205
(3aR)-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 59002622

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of (3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (CID 101220203) is (3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for (3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is CC1(C)O[C@H]2CC(=O)C=C(Cl)[C@H]2O1.
What is the InChIKey of (3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is XGZDSLBBMHPWAY-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H11ClO3/c1-9(2)12-7-4-5(11)3-6(10)8(7)13-9/h3,7-8H,4H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
(3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 202.64 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 101220203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).