[(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxol-4-yl]methanol

C13H20O5 — CID 10912134

IUPAC[(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxol-4-yl]methanol
SMILESCC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C=C(CO)[C@H]2O1
InChIInChI=1S/C13H20O5/c1-12(2)15-8-5-7(6-14)9-11(10(8)17-12)18-13(3,4)16-9/h5,8-11,14H,6H2,1-4H3/t8-,9-,10-,11-/m1/s1
InChIKeyXLOFMSBKRMFMCD-GWOFURMSSA-N
MW256.30 g/mol
LogP0.96
Rot. Bonds1

About [(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxol-4-yl]methanol

[(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxol-4-yl]methanol (PubChem CID 10912134) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxol-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxol-4-yl]methanol
PubChem CID10912134
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxol-4-yl]methanol
SMILESCC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C=C(CO)[C@H]2O1
InChIInChI=1S/C13H20O5/c1-12(2)15-8-5-7(6-14)9-11(10(8)17-12)18-13(3,4)16-9/h5,8-11,14H,6H2,1-4H3/t8-,9-,10-,11-/m1/s1
InChIKeyXLOFMSBKRMFMCD-GWOFURMSSA-N
XLogP0.96
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxol-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxol-4-yl]methanol?
The IUPAC name of [(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxol-4-yl]methanol (CID 10912134) is [(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxol-4-yl]methanol.
What is the SMILES notation for [(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxol-4-yl]methanol?
The canonical SMILES for [(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxol-4-yl]methanol is CC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C=C(CO)[C@H]2O1.
What is the InChIKey of [(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxol-4-yl]methanol?
The InChIKey is XLOFMSBKRMFMCD-GWOFURMSSA-N. The full InChI is InChI=1S/C13H20O5/c1-12(2)15-8-5-7(6-14)9-11(10(8)17-12)18-13(3,4)16-9/h5,8-11,14H,6H2,1-4H3/t8-,9-,10-,11-/m1/s1.
What are the key properties of [(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxol-4-yl]methanol?
[(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxol-4-yl]methanol has a molecular weight of 256.30 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxol-4-yl]methanol is sourced from PubChem (CID 10912134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).