(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde

C10H13FO5 — CID 10752023

IUPAC(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde
SMILESCOCO[C@@H]1CC(C=O)=C(F)[C@H]2OCO[C@H]21
InChIInChI=1S/C10H13FO5/c1-13-4-14-7-2-6(3-12)8(11)10-9(7)15-5-16-10/h3,7,9-10H,2,4-5H2,1H3/t7-,9+,10-/m1/s1
InChIKeyXQPIUXHIAWZYGJ-FKTZTGRPSA-N
MW232.21 g/mol
LogP0.54
Rot. Bonds4

About (3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde

(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde (PubChem CID 10752023) has the molecular formula C10H13FO5 and a molecular weight of 232.21 g/mol. Its IUPAC name is (3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde
PubChem CID10752023
Molecular FormulaC10H13FO5
Molecular Weight232.21 g/mol
Exact Mass232.07
IUPAC Name(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde
SMILESCOCO[C@@H]1CC(C=O)=C(F)[C@H]2OCO[C@H]21
InChIInChI=1S/C10H13FO5/c1-13-4-14-7-2-6(3-12)8(11)10-9(7)15-5-16-10/h3,7,9-10H,2,4-5H2,1H3/t7-,9+,10-/m1/s1
InChIKeyXQPIUXHIAWZYGJ-FKTZTGRPSA-N
XLogP0.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde
CID 135074465
(3R,4S,5R)-3,4,5-tris(methoxymethoxy)cyclohexene-1-carbaldehyde
CID 177760091
(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde
CID 10965149
[(3aS,4R,7aR)-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 11010067
[(3aS,4S,7aR)-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 21626188

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of (3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde (CID 10752023) is (3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for (3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for (3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde is COCO[C@@H]1CC(C=O)=C(F)[C@H]2OCO[C@H]21.
What is the InChIKey of (3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is XQPIUXHIAWZYGJ-FKTZTGRPSA-N. The full InChI is InChI=1S/C10H13FO5/c1-13-4-14-7-2-6(3-12)8(11)10-9(7)15-5-16-10/h3,7,9-10H,2,4-5H2,1H3/t7-,9+,10-/m1/s1.
What are the key properties of (3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde?
(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 232.21 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 10752023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).