(3aS,4S,5S,7aS)-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol

C10H16O4 — CID 10899639

IUPAC(3aS,4S,5S,7aS)-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol
SMILESCC1(C)O[C@H]2C=C[C@H](O)[C@](C)(O)[C@H]2O1
InChIInChI=1S/C10H16O4/c1-9(2)13-6-4-5-7(11)10(3,12)8(6)14-9/h4-8,11-12H,1-3H3/t6-,7-,8-,10-/m0/s1
InChIKeyWSEWXVNJRUZZNN-GHCJXIJMSA-N
MW200.23 g/mol
LogP0.19
Rot. Bonds

About (3aS,4S,5S,7aS)-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol

(3aS,4S,5S,7aS)-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol (PubChem CID 10899639) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3aS,4S,5S,7aS)-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol.

Molecular Properties

Compound Name(3aS,4S,5S,7aS)-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol
PubChem CID10899639
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3aS,4S,5S,7aS)-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol
SMILESCC1(C)O[C@H]2C=C[C@H](O)[C@](C)(O)[C@H]2O1
InChIInChI=1S/C10H16O4/c1-9(2)13-6-4-5-7(11)10(3,12)8(6)14-9/h4-8,11-12H,1-3H3/t6-,7-,8-,10-/m0/s1
InChIKeyWSEWXVNJRUZZNN-GHCJXIJMSA-N
XLogP0.19
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Stagonosporyne E
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(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
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(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
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(3aR,4S,7R,7aS)-7a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol
CID 130385733

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,7aS)-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol?
The IUPAC name of (3aS,4S,5S,7aS)-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol (CID 10899639) is (3aS,4S,5S,7aS)-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol.
What is the SMILES notation for (3aS,4S,5S,7aS)-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol?
The canonical SMILES for (3aS,4S,5S,7aS)-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol is CC1(C)O[C@H]2C=C[C@H](O)[C@](C)(O)[C@H]2O1.
What is the InChIKey of (3aS,4S,5S,7aS)-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol?
The InChIKey is WSEWXVNJRUZZNN-GHCJXIJMSA-N. The full InChI is InChI=1S/C10H16O4/c1-9(2)13-6-4-5-7(11)10(3,12)8(6)14-9/h4-8,11-12H,1-3H3/t6-,7-,8-,10-/m0/s1.
What are the key properties of (3aS,4S,5S,7aS)-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol?
(3aS,4S,5S,7aS)-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol has a molecular weight of 200.23 g/mol, XLogP of 0.19, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,7aS)-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol is sourced from PubChem (CID 10899639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).