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

C10H16O5 — CID 10608736

IUPAC[(3aR,7R,7aS)-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
SMILESCOCO[C@@H]1CC(CO)=C[C@H]2OCO[C@H]21
InChIInChI=1S/C10H16O5/c1-12-5-13-8-2-7(4-11)3-9-10(8)15-6-14-9/h3,8-11H,2,4-6H2,1H3/t8-,9-,10+/m1/s1
InChIKeyMDCKXIZAZDYSTQ-BBBLOLIVSA-N
MW216.23 g/mol
LogP0.04
Rot. Bonds4

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

[(3aR,7R,7aS)-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol (PubChem CID 10608736) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is [(3aR,7R,7aS)-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol.

Molecular Properties

Compound Name[(3aR,7R,7aS)-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
PubChem CID10608736
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name[(3aR,7R,7aS)-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
SMILESCOCO[C@@H]1CC(CO)=C[C@H]2OCO[C@H]21
InChIInChI=1S/C10H16O5/c1-12-5-13-8-2-7(4-11)3-9-10(8)15-6-14-9/h3,8-11H,2,4-6H2,1H3/t8-,9-,10+/m1/s1
InChIKeyMDCKXIZAZDYSTQ-BBBLOLIVSA-N
XLogP0.04
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.04
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 [(3aR,7R,7aS)-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol?
The IUPAC name of [(3aR,7R,7aS)-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol (CID 10608736) is [(3aR,7R,7aS)-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol.
What is the SMILES notation for [(3aR,7R,7aS)-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol?
The canonical SMILES for [(3aR,7R,7aS)-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol is COCO[C@@H]1CC(CO)=C[C@H]2OCO[C@H]21.
What is the InChIKey of [(3aR,7R,7aS)-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol?
The InChIKey is MDCKXIZAZDYSTQ-BBBLOLIVSA-N. The full InChI is InChI=1S/C10H16O5/c1-12-5-13-8-2-7(4-11)3-9-10(8)15-6-14-9/h3,8-11H,2,4-6H2,1H3/t8-,9-,10+/m1/s1.
What are the key properties of [(3aR,7R,7aS)-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol?
[(3aR,7R,7aS)-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol has a molecular weight of 216.23 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7R,7aS)-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol is sourced from PubChem (CID 10608736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).