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

C9H12O4 — CID 131060408

IUPAC(3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@H]2[C@H](C=CC(=O)[C@H]2O)O1
InChIInChI=1S/C9H12O4/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9/h3-4,6-8,11H,1-2H3/t6-,7+,8-/m0/s1
InChIKeyBRTSGQQDOAFIJW-RNJXMRFFSA-N
MW184.19 g/mol
LogP0.01
Rot. Bonds

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

(3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (PubChem CID 131060408) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
PubChem CID131060408
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@H]2[C@H](C=CC(=O)[C@H]2O)O1
InChIInChI=1S/C9H12O4/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9/h3-4,6-8,11H,1-2H3/t6-,7+,8-/m0/s1
InChIKeyBRTSGQQDOAFIJW-RNJXMRFFSA-N
XLogP0.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (CID 131060408) is (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is CC1(C)O[C@H]2[C@H](C=CC(=O)[C@H]2O)O1.
What is the InChIKey of (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is BRTSGQQDOAFIJW-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H12O4/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9/h3-4,6-8,11H,1-2H3/t6-,7+,8-/m0/s1.
What are the key properties of (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
(3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 184.19 g/mol, XLogP of 0.01, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 131060408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).