(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde

C13H20O6 — CID 10635884

IUPAC(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C=O)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H20O6/c1-12(2)15-6-8(17-12)9-11-10(7(5-14)16-9)18-13(3,4)19-11/h5,7-11H,6H2,1-4H3/t7-,8-,9-,10-,11+/m1/s1
InChIKeyFYSCJLFMCZMMFE-ILAIQSSSSA-N
MW272.30 g/mol
LogP0.62
Rot. Bonds2

About (3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde

(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde (PubChem CID 10635884) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde.

Molecular Properties

Compound Name(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
PubChem CID10635884
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C=O)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H20O6/c1-12(2)15-6-8(17-12)9-11-10(7(5-14)16-9)18-13(3,4)19-11/h5,7-11H,6H2,1-4H3/t7-,8-,9-,10-,11+/m1/s1
InChIKeyFYSCJLFMCZMMFE-ILAIQSSSSA-N
XLogP0.62
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde?
The IUPAC name of (3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde (CID 10635884) is (3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde.
What is the SMILES notation for (3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde?
The canonical SMILES for (3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C=O)O[C@@H]2[C@H]1COC(C)(C)O1.
What is the InChIKey of (3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde?
The InChIKey is FYSCJLFMCZMMFE-ILAIQSSSSA-N. The full InChI is InChI=1S/C13H20O6/c1-12(2)15-6-8(17-12)9-11-10(7(5-14)16-9)18-13(3,4)19-11/h5,7-11H,6H2,1-4H3/t7-,8-,9-,10-,11+/m1/s1.
What are the key properties of (3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde?
(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde has a molecular weight of 272.30 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde is sourced from PubChem (CID 10635884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).