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

C9H11ClO4 — CID 101220205

IUPAC(3aS,4S,7aS)-7-chloro-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@H]2[C@H](O)C(=O)C=C(Cl)[C@H]2O1
InChIInChI=1S/C9H11ClO4/c1-9(2)13-7-4(10)3-5(11)6(12)8(7)14-9/h3,6-8,12H,1-2H3/t6-,7-,8+/m1/s1
InChIKeyJRAKNFSDSJSHBX-PRJMDXOYSA-N
MW218.64 g/mol
LogP0.57
Rot. Bonds

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

(3aS,4S,7aS)-7-chloro-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (PubChem CID 101220205) has the molecular formula C9H11ClO4 and a molecular weight of 218.64 g/mol. Its IUPAC name is (3aS,4S,7aS)-7-chloro-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aS,4S,7aS)-7-chloro-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
PubChem CID101220205
Molecular FormulaC9H11ClO4
Molecular Weight218.64 g/mol
Exact Mass218.03
IUPAC Name(3aS,4S,7aS)-7-chloro-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@H]2[C@H](O)C(=O)C=C(Cl)[C@H]2O1
InChIInChI=1S/C9H11ClO4/c1-9(2)13-7-4(10)3-5(11)6(12)8(7)14-9/h3,6-8,12H,1-2H3/t6-,7-,8+/m1/s1
InChIKeyJRAKNFSDSJSHBX-PRJMDXOYSA-N
XLogP0.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,7R,7aS)-7,7a-Dihydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxol-4(3aH)-one
CID 11041393
(3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 101220203
(3aS,4S,7aR)-4-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 134860862
(3aS,4R,7aR)-4-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 134861243
(3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 639202
(3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 22298113
(3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 131060408
(3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one
CID 163611242
7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 14679839
[(6R,7S)-7-hydroxy-8-oxo-1,4-dioxaspiro[4.5]dec-9-en-6-yl] acetate
CID 16107963
(3aS,7S,7aR)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 57522408
4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 73880775

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-7-chloro-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of (3aS,4S,7aS)-7-chloro-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (CID 101220205) is (3aS,4S,7aS)-7-chloro-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aS,4S,7aS)-7-chloro-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for (3aS,4S,7aS)-7-chloro-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is CC1(C)O[C@H]2[C@H](O)C(=O)C=C(Cl)[C@H]2O1.
What is the InChIKey of (3aS,4S,7aS)-7-chloro-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is JRAKNFSDSJSHBX-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H11ClO4/c1-9(2)13-7-4(10)3-5(11)6(12)8(7)14-9/h3,6-8,12H,1-2H3/t6-,7-,8+/m1/s1.
What are the key properties of (3aS,4S,7aS)-7-chloro-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
(3aS,4S,7aS)-7-chloro-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 218.64 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-7-chloro-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 101220205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).