(3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one

C10H14O4 — CID 639202

IUPAC(3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1=C[C@H]2OC(C)(C)O[C@H]2[C@@H](O)C1=O
InChIInChI=1S/C10H14O4/c1-5-4-6-9(8(12)7(5)11)14-10(2,3)13-6/h4,6,8-9,12H,1-3H3/t6-,8+,9-/m1/s1
InChIKeyJAWPESHUBVPFNL-BWVDBABLSA-N
MW198.22 g/mol
LogP0.40
Rot. Bonds

About (3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one

(3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (PubChem CID 639202) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
PubChem CID639202
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1=C[C@H]2OC(C)(C)O[C@H]2[C@@H](O)C1=O
InChIInChI=1S/C10H14O4/c1-5-4-6-9(8(12)7(5)11)14-10(2,3)13-6/h4,6,8-9,12H,1-3H3/t6-,8+,9-/m1/s1
InChIKeyJAWPESHUBVPFNL-BWVDBABLSA-N
XLogP0.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of (3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (CID 639202) is (3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for (3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is CC1=C[C@H]2OC(C)(C)O[C@H]2[C@@H](O)C1=O.
What is the InChIKey of (3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is JAWPESHUBVPFNL-BWVDBABLSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-4-6-9(8(12)7(5)11)14-10(2,3)13-6/h4,6,8-9,12H,1-3H3/t6-,8+,9-/m1/s1.
What are the key properties of (3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
(3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 198.22 g/mol, XLogP of 0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 639202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).