(3aS,4R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

C10H16O4 — CID 10104239

IUPAC(3aS,4R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)C=C[C@H]2O
InChIInChI=1S/C10H16O4/c1-10(2)13-8-6(5-11)3-4-7(12)9(8)14-10/h3-4,6-9,11-12H,5H2,1-2H3/t6-,7-,8-,9+/m1/s1
InChIKeyYNGBOXNOOANKDF-BGZDPUMWSA-N
MW200.23 g/mol
LogP0.05
Rot. Bonds1

About (3aS,4R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aS,4R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 10104239) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3aS,4R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID10104239
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3aS,4R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)C=C[C@H]2O
InChIInChI=1S/C10H16O4/c1-10(2)13-8-6(5-11)3-4-7(12)9(8)14-10/h3-4,6-9,11-12H,5H2,1-2H3/t6-,7-,8-,9+/m1/s1
InChIKeyYNGBOXNOOANKDF-BGZDPUMWSA-N
XLogP0.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.05
H-Bond Donors ≤ 52
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,4R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 10104239) is (3aS,4R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)C=C[C@H]2O.
What is the InChIKey of (3aS,4R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is YNGBOXNOOANKDF-BGZDPUMWSA-N. The full InChI is InChI=1S/C10H16O4/c1-10(2)13-8-6(5-11)3-4-7(12)9(8)14-10/h3-4,6-9,11-12H,5H2,1-2H3/t6-,7-,8-,9+/m1/s1.
What are the key properties of (3aS,4R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 200.23 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 10104239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).