(3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde

C13H20O6 — CID 135074465

IUPAC(3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde
SMILESCOCO[C@H]1[C@H]2OC(C)(C)O[C@H]2C=C(C=O)[C@@H]1OC
InChIInChI=1S/C13H20O6/c1-13(2)18-9-5-8(6-14)10(16-4)12(11(9)19-13)17-7-15-3/h5-6,9-12H,7H2,1-4H3/t9-,10-,11-,12+/m0/s1
InChIKeySBXSXJLWMAXIDP-FIQHERPVSA-N
MW272.30 g/mol
LogP0.65
Rot. Bonds5

About (3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde

(3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde (PubChem CID 135074465) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde
PubChem CID135074465
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde
SMILESCOCO[C@H]1[C@H]2OC(C)(C)O[C@H]2C=C(C=O)[C@@H]1OC
InChIInChI=1S/C13H20O6/c1-13(2)18-9-5-8(6-14)10(16-4)12(11(9)19-13)17-7-15-3/h5-6,9-12H,7H2,1-4H3/t9-,10-,11-,12+/m0/s1
InChIKeySBXSXJLWMAXIDP-FIQHERPVSA-N
XLogP0.65
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-(Isopropylidenedioxy) Shikimic Acid Methyl Ester Acetate
CID 9993264
(3aS,6E,7aR)-2,2-dimethyl-6-propylidene-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde
CID 9991103
ethyl (3aS,7R,7aR)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 101585411
methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 135044568
(3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid
CID 135044693
methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 162415989
(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde
CID 10752023
methyl (3aR,6S,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 11301884
methyl (3aR,6R,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 44178962
methyl (3aS,7R,7aR)-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 59912936
(1R,5R,6S)-5-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-2-ene-3-carbaldehyde
CID 89534651
ethane;methyl (3aR,7aS)-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 141849991

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of (3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde (CID 135074465) is (3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for (3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for (3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde is COCO[C@H]1[C@H]2OC(C)(C)O[C@H]2C=C(C=O)[C@@H]1OC.
What is the InChIKey of (3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is SBXSXJLWMAXIDP-FIQHERPVSA-N. The full InChI is InChI=1S/C13H20O6/c1-13(2)18-9-5-8(6-14)10(16-4)12(11(9)19-13)17-7-15-3/h5-6,9-12H,7H2,1-4H3/t9-,10-,11-,12+/m0/s1.
What are the key properties of (3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde?
(3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 272.30 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 135074465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).