[(3aS,7R,7aR)-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol

C12H20O5 — CID 10490479

IUPAC[(3aS,7R,7aR)-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
SMILESCOCO[C@@H]1CC(CO)=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H20O5/c1-12(2)16-10-5-8(6-13)4-9(11(10)17-12)15-7-14-3/h5,9-11,13H,4,6-7H2,1-3H3/t9-,10+,11-/m1/s1
InChIKeyFBTPSLOVLLCJSZ-OUAUKWLOSA-N
MW244.29 g/mol
LogP0.82
Rot. Bonds4

About [(3aS,7R,7aR)-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol

[(3aS,7R,7aR)-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol (PubChem CID 10490479) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is [(3aS,7R,7aR)-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol.

Molecular Properties

Compound Name[(3aS,7R,7aR)-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
PubChem CID10490479
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name[(3aS,7R,7aR)-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
SMILESCOCO[C@@H]1CC(CO)=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H20O5/c1-12(2)16-10-5-8(6-13)4-9(11(10)17-12)15-7-14-3/h5,9-11,13H,4,6-7H2,1-3H3/t9-,10+,11-/m1/s1
InChIKeyFBTPSLOVLLCJSZ-OUAUKWLOSA-N
XLogP0.82
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7R,7aR)-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol?
The IUPAC name of [(3aS,7R,7aR)-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol (CID 10490479) is [(3aS,7R,7aR)-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol.
What is the SMILES notation for [(3aS,7R,7aR)-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol?
The canonical SMILES for [(3aS,7R,7aR)-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol is COCO[C@@H]1CC(CO)=C[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aS,7R,7aR)-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol?
The InChIKey is FBTPSLOVLLCJSZ-OUAUKWLOSA-N. The full InChI is InChI=1S/C12H20O5/c1-12(2)16-10-5-8(6-13)4-9(11(10)17-12)15-7-14-3/h5,9-11,13H,4,6-7H2,1-3H3/t9-,10+,11-/m1/s1.
What are the key properties of [(3aS,7R,7aR)-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol?
[(3aS,7R,7aR)-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol has a molecular weight of 244.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7R,7aR)-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol is sourced from PubChem (CID 10490479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).