(3aR,4R,6S,6aS)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-6-carbaldehyde

C11H18O4 — CID 135037687

IUPAC(3aR,4R,6S,6aS)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-6-carbaldehyde
SMILESCC[C@@]1(C)O[C@H](C=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H18O4/c1-5-11(4)9-8(7(6-12)13-11)14-10(2,3)15-9/h6-9H,5H2,1-4H3/t7-,8-,9-,11-/m1/s1
InChIKeyCPWKZQFNRQDLTQ-TURQNECASA-N
MW214.26 g/mol
LogP1.27
Rot. Bonds2

About (3aR,4R,6S,6aS)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-6-carbaldehyde

(3aR,4R,6S,6aS)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-6-carbaldehyde (PubChem CID 135037687) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-6-carbaldehyde.

Molecular Properties

Compound Name(3aR,4R,6S,6aS)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-6-carbaldehyde
PubChem CID135037687
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(3aR,4R,6S,6aS)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-6-carbaldehyde
SMILESCC[C@@]1(C)O[C@H](C=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H18O4/c1-5-11(4)9-8(7(6-12)13-11)14-10(2,3)15-9/h6-9H,5H2,1-4H3/t7-,8-,9-,11-/m1/s1
InChIKeyCPWKZQFNRQDLTQ-TURQNECASA-N
XLogP1.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,6S,6aS)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-6-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-6-carbaldehyde?
The IUPAC name of (3aR,4R,6S,6aS)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-6-carbaldehyde (CID 135037687) is (3aR,4R,6S,6aS)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-6-carbaldehyde.
What is the SMILES notation for (3aR,4R,6S,6aS)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-6-carbaldehyde?
The canonical SMILES for (3aR,4R,6S,6aS)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-6-carbaldehyde is CC[C@@]1(C)O[C@H](C=O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aR,4R,6S,6aS)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-6-carbaldehyde?
The InChIKey is CPWKZQFNRQDLTQ-TURQNECASA-N. The full InChI is InChI=1S/C11H18O4/c1-5-11(4)9-8(7(6-12)13-11)14-10(2,3)15-9/h6-9H,5H2,1-4H3/t7-,8-,9-,11-/m1/s1.
What are the key properties of (3aR,4R,6S,6aS)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-6-carbaldehyde?
(3aR,4R,6S,6aS)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-6-carbaldehyde has a molecular weight of 214.26 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aS)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-6-carbaldehyde is sourced from PubChem (CID 135037687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).