(3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-prop-2-enyl-7,7a-dihydro-1,3-benzodioxol-4-one

C12H16O4 — CID 71658844

IUPAC(3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-prop-2-enyl-7,7a-dihydro-1,3-benzodioxol-4-one
SMILESC=CC[C@]12OC(C)(C)O[C@H]1[C@H](O)C=CC2=O
InChIInChI=1S/C12H16O4/c1-4-7-12-9(14)6-5-8(13)10(12)15-11(2,3)16-12/h4-6,8,10,13H,1,7H2,2-3H3/t8-,10+,12-/m1/s1
InChIKeyZKWYPQRZICUABL-UBHAPETDSA-N
MW224.26 g/mol
LogP0.95
Rot. Bonds2

About (3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-prop-2-enyl-7,7a-dihydro-1,3-benzodioxol-4-one

(3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-prop-2-enyl-7,7a-dihydro-1,3-benzodioxol-4-one (PubChem CID 71658844) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-prop-2-enyl-7,7a-dihydro-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-prop-2-enyl-7,7a-dihydro-1,3-benzodioxol-4-one
PubChem CID71658844
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-prop-2-enyl-7,7a-dihydro-1,3-benzodioxol-4-one
SMILESC=CC[C@]12OC(C)(C)O[C@H]1[C@H](O)C=CC2=O
InChIInChI=1S/C12H16O4/c1-4-7-12-9(14)6-5-8(13)10(12)15-11(2,3)16-12/h4-6,8,10,13H,1,7H2,2-3H3/t8-,10+,12-/m1/s1
InChIKeyZKWYPQRZICUABL-UBHAPETDSA-N
XLogP0.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-prop-2-enyl-7,7a-dihydro-1,3-benzodioxol-4-one?
The IUPAC name of (3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-prop-2-enyl-7,7a-dihydro-1,3-benzodioxol-4-one (CID 71658844) is (3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-prop-2-enyl-7,7a-dihydro-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-prop-2-enyl-7,7a-dihydro-1,3-benzodioxol-4-one?
The canonical SMILES for (3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-prop-2-enyl-7,7a-dihydro-1,3-benzodioxol-4-one is C=CC[C@]12OC(C)(C)O[C@H]1[C@H](O)C=CC2=O.
What is the InChIKey of (3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-prop-2-enyl-7,7a-dihydro-1,3-benzodioxol-4-one?
The InChIKey is ZKWYPQRZICUABL-UBHAPETDSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-7-12-9(14)6-5-8(13)10(12)15-11(2,3)16-12/h4-6,8,10,13H,1,7H2,2-3H3/t8-,10+,12-/m1/s1.
What are the key properties of (3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-prop-2-enyl-7,7a-dihydro-1,3-benzodioxol-4-one?
(3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-prop-2-enyl-7,7a-dihydro-1,3-benzodioxol-4-one has a molecular weight of 224.26 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-prop-2-enyl-7,7a-dihydro-1,3-benzodioxol-4-one is sourced from PubChem (CID 71658844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).