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

C10H14O4 — CID 71816861

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

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

(3aR,7R,7aS)-7-hydroxy-2,2,5-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (PubChem CID 71816861) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3aR,7R,7aS)-7-hydroxy-2,2,5-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,7R,7aS)-7-hydroxy-2,2,5-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
PubChem CID71816861
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3aR,7R,7aS)-7-hydroxy-2,2,5-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1=C[C@@H](O)[C@@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C10H14O4/c1-5-4-6(11)8-9(7(5)12)14-10(2,3)13-8/h4,6,8-9,11H,1-3H3/t6-,8+,9+/m1/s1
InChIKeyRQAPGGRWLXOTRQ-YEPSODPASA-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 (3aR,7R,7aS)-7-hydroxy-2,2,5-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,7R,7aS)-7-hydroxy-2,2,5-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (CID 71816861) is (3aR,7R,7aS)-7-hydroxy-2,2,5-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,7R,7aS)-7-hydroxy-2,2,5-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,7R,7aS)-7-hydroxy-2,2,5-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is CC1=C[C@@H](O)[C@@H]2OC(C)(C)O[C@H]2C1=O.
What is the InChIKey of (3aR,7R,7aS)-7-hydroxy-2,2,5-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is RQAPGGRWLXOTRQ-YEPSODPASA-N. The full InChI is InChI=1S/C10H14O4/c1-5-4-6(11)8-9(7(5)12)14-10(2,3)13-8/h4,6,8-9,11H,1-3H3/t6-,8+,9+/m1/s1.
What are the key properties of (3aR,7R,7aS)-7-hydroxy-2,2,5-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
(3aR,7R,7aS)-7-hydroxy-2,2,5-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-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 (3aR,7R,7aS)-7-hydroxy-2,2,5-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 71816861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).