(3aR,5R,7aR)-5-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one

C9H14O4 — CID 46180438

IUPAC(3aR,5R,7aR)-5-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2CC[C@@H](O)C(=O)[C@@H]2O1
InChIInChI=1S/C9H14O4/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9/h5-6,8,10H,3-4H2,1-2H3/t5-,6-,8-/m1/s1
InChIKeyVTSDXZJNBJULGA-ATRFCDNQSA-N
MW186.21 g/mol
LogP0.23
Rot. Bonds

About (3aR,5R,7aR)-5-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one

(3aR,5R,7aR)-5-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one (PubChem CID 46180438) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3aR,5R,7aR)-5-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,5R,7aR)-5-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
PubChem CID46180438
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(3aR,5R,7aR)-5-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2CC[C@@H](O)C(=O)[C@@H]2O1
InChIInChI=1S/C9H14O4/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9/h5-6,8,10H,3-4H2,1-2H3/t5-,6-,8-/m1/s1
InChIKeyVTSDXZJNBJULGA-ATRFCDNQSA-N
XLogP0.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-5-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,5R,7aR)-5-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one (CID 46180438) is (3aR,5R,7aR)-5-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,5R,7aR)-5-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,5R,7aR)-5-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one is CC1(C)O[C@@H]2CC[C@@H](O)C(=O)[C@@H]2O1.
What is the InChIKey of (3aR,5R,7aR)-5-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is VTSDXZJNBJULGA-ATRFCDNQSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9/h5-6,8,10H,3-4H2,1-2H3/t5-,6-,8-/m1/s1.
What are the key properties of (3aR,5R,7aR)-5-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
(3aR,5R,7aR)-5-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 186.21 g/mol, XLogP of 0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-5-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 46180438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).