(3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol

C10H16O4 — CID 134861204

IUPAC(3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
SMILESCC1=C[C@@H](O)[C@H](O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H16O4/c1-5-4-6(11)7(12)9-8(5)13-10(2,3)14-9/h4,6-9,11-12H,1-3H3/t6-,7+,8-,9+/m1/s1
InChIKeyCETPVMLCGRXBOR-XAVMHZPKSA-N
MW200.23 g/mol
LogP0.19
Rot. Bonds

About (3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol

(3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol (PubChem CID 134861204) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol.

Molecular Properties

Compound Name(3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
PubChem CID134861204
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
SMILESCC1=C[C@@H](O)[C@H](O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H16O4/c1-5-4-6(11)7(12)9-8(5)13-10(2,3)14-9/h4,6-9,11-12H,1-3H3/t6-,7+,8-,9+/m1/s1
InChIKeyCETPVMLCGRXBOR-XAVMHZPKSA-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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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
The IUPAC name of (3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol (CID 134861204) is (3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol.
What is the SMILES notation for (3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
The canonical SMILES for (3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol is CC1=C[C@@H](O)[C@H](O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
The InChIKey is CETPVMLCGRXBOR-XAVMHZPKSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-4-6(11)7(12)9-8(5)13-10(2,3)14-9/h4,6-9,11-12H,1-3H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of (3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
(3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-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,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol is sourced from PubChem (CID 134861204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).