(E)-3-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal

C11H16O5 — CID 134856252

IUPAC(E)-3-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal
SMILESCOC1C2OC(C)(C)O[C@H]2O[C@@H]1/C=C/C=O
InChIInChI=1S/C11H16O5/c1-11(2)15-9-8(13-3)7(5-4-6-12)14-10(9)16-11/h4-10H,1-3H3/b5-4+/t7-,8?,9?,10-/m1/s1
InChIKeyMGNWJCQKRPOJMM-KOYGYFDJSA-N
MW228.24 g/mol
LogP0.63
Rot. Bonds3

About (E)-3-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal

(E)-3-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal (PubChem CID 134856252) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (E)-3-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal
PubChem CID134856252
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(E)-3-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal
SMILESCOC1C2OC(C)(C)O[C@H]2O[C@@H]1/C=C/C=O
InChIInChI=1S/C11H16O5/c1-11(2)15-9-8(13-3)7(5-4-6-12)14-10(9)16-11/h4-10H,1-3H3/b5-4+/t7-,8?,9?,10-/m1/s1
InChIKeyMGNWJCQKRPOJMM-KOYGYFDJSA-N
XLogP0.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal 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 (E)-3-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal?
The IUPAC name of (E)-3-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal (CID 134856252) is (E)-3-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal?
The canonical SMILES for (E)-3-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal is COC1C2OC(C)(C)O[C@H]2O[C@@H]1/C=C/C=O.
What is the InChIKey of (E)-3-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal?
The InChIKey is MGNWJCQKRPOJMM-KOYGYFDJSA-N. The full InChI is InChI=1S/C11H16O5/c1-11(2)15-9-8(13-3)7(5-4-6-12)14-10(9)16-11/h4-10H,1-3H3/b5-4+/t7-,8?,9?,10-/m1/s1.
What are the key properties of (E)-3-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal?
(E)-3-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal has a molecular weight of 228.24 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal is sourced from PubChem (CID 134856252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).