(3aS,4R,6S,7R,7aS)-6,7-diethoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol

C13H24O5 — CID 143930160

IUPAC(3aS,4R,6S,7R,7aS)-6,7-diethoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
SMILESCCO[C@H]1[C@@H]2OC(C)(C)O[C@H]2[C@H](O)C[C@@H]1OCC
InChIInChI=1S/C13H24O5/c1-5-15-9-7-8(14)10-12(11(9)16-6-2)18-13(3,4)17-10/h8-12,14H,5-7H2,1-4H3/t8-,9+,10+,11-,12-/m1/s1
InChIKeyARPBOUNWPREJKD-YBXAARCKSA-N
MW260.33 g/mol
LogP1.08
Rot. Bonds4

About (3aS,4R,6S,7R,7aS)-6,7-diethoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol

(3aS,4R,6S,7R,7aS)-6,7-diethoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol (PubChem CID 143930160) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is (3aS,4R,6S,7R,7aS)-6,7-diethoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,6S,7R,7aS)-6,7-diethoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
PubChem CID143930160
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name(3aS,4R,6S,7R,7aS)-6,7-diethoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
SMILESCCO[C@H]1[C@@H]2OC(C)(C)O[C@H]2[C@H](O)C[C@@H]1OCC
InChIInChI=1S/C13H24O5/c1-5-15-9-7-8(14)10-12(11(9)16-6-2)18-13(3,4)17-10/h8-12,14H,5-7H2,1-4H3/t8-,9+,10+,11-,12-/m1/s1
InChIKeyARPBOUNWPREJKD-YBXAARCKSA-N
XLogP1.08
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,6S,7R,7aS)-6,7-diethoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,7R,7aS)-6,7-diethoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4R,6S,7R,7aS)-6,7-diethoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol (CID 143930160) is (3aS,4R,6S,7R,7aS)-6,7-diethoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4R,6S,7R,7aS)-6,7-diethoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4R,6S,7R,7aS)-6,7-diethoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol is CCO[C@H]1[C@@H]2OC(C)(C)O[C@H]2[C@H](O)C[C@@H]1OCC.
What is the InChIKey of (3aS,4R,6S,7R,7aS)-6,7-diethoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol?
The InChIKey is ARPBOUNWPREJKD-YBXAARCKSA-N. The full InChI is InChI=1S/C13H24O5/c1-5-15-9-7-8(14)10-12(11(9)16-6-2)18-13(3,4)17-10/h8-12,14H,5-7H2,1-4H3/t8-,9+,10+,11-,12-/m1/s1.
What are the key properties of (3aS,4R,6S,7R,7aS)-6,7-diethoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol?
(3aS,4R,6S,7R,7aS)-6,7-diethoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol has a molecular weight of 260.33 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,7R,7aS)-6,7-diethoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 143930160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).