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

C10H16O5 — CID 15519522

IUPAC(3aS,4S,6S,6aS)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
SMILESCCO[C@H]1O[C@H](C=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H16O5/c1-4-12-9-8-7(6(5-11)13-9)14-10(2,3)15-8/h5-9H,4H2,1-3H3/t6-,7+,8+,9+/m1/s1
InChIKeyDEUUQPSPUWPFJO-XGEHTFHBSA-N
MW216.23 g/mol
LogP0.47
Rot. Bonds3

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

(3aS,4S,6S,6aS)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde (PubChem CID 15519522) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (3aS,4S,6S,6aS)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde.

Molecular Properties

Compound Name(3aS,4S,6S,6aS)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
PubChem CID15519522
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(3aS,4S,6S,6aS)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
SMILESCCO[C@H]1O[C@H](C=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H16O5/c1-4-12-9-8-7(6(5-11)13-9)14-10(2,3)15-8/h5-9H,4H2,1-3H3/t6-,7+,8+,9+/m1/s1
InChIKeyDEUUQPSPUWPFJO-XGEHTFHBSA-N
XLogP0.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4S,6S,6aS)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6S,6aS)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde?
The IUPAC name of (3aS,4S,6S,6aS)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde (CID 15519522) is (3aS,4S,6S,6aS)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde.
What is the SMILES notation for (3aS,4S,6S,6aS)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde?
The canonical SMILES for (3aS,4S,6S,6aS)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde is CCO[C@H]1O[C@H](C=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aS,4S,6S,6aS)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde?
The InChIKey is DEUUQPSPUWPFJO-XGEHTFHBSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-12-9-8-7(6(5-11)13-9)14-10(2,3)15-8/h5-9H,4H2,1-3H3/t6-,7+,8+,9+/m1/s1.
What are the key properties of (3aS,4S,6S,6aS)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde?
(3aS,4S,6S,6aS)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde has a molecular weight of 216.23 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6S,6aS)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde is sourced from PubChem (CID 15519522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).