[(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate

C11H14O6 — CID 11345509

IUPAC[(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=O
InChIInChI=1S/C11H14O6/c1-4-7(13)15-8-6(5-12)14-10-9(8)16-11(2,3)17-10/h4-6,8-10H,1H2,2-3H3/t6-,8+,9-,10-/m1/s1
InChIKeySBZOFQRPGYKVQR-XCWAXFADSA-N
MW242.23 g/mol
LogP0.16
Rot. Bonds3

About [(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate

[(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate (PubChem CID 11345509) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is [(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate.

Molecular Properties

Compound Name[(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate
PubChem CID11345509
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name[(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=O
InChIInChI=1S/C11H14O6/c1-4-7(13)15-8-6(5-12)14-10-9(8)16-11(2,3)17-10/h4-6,8-10H,1H2,2-3H3/t6-,8+,9-,10-/m1/s1
InChIKeySBZOFQRPGYKVQR-XCWAXFADSA-N
XLogP0.16
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate with MolForge

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Related Compounds

(3aR,5S,6S,6aR)-6-(Allyloxy)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11806417
[(1R,2R)-3-oxo-1-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2-prop-2-enoxypropyl] formate
CID 134987506
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate
CID 131844441
methyl (E)-4-[[(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]but-2-enoate
CID 10755607
(3aR,5S,6R,6aR)-2,2,6-trimethyl-6-prop-2-enoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11107523
(3aS,5S,6R,6aS)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11117796
(3aR,4R,6S,6aR)-2,2-dimethyl-4-prop-2-enoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 11128045
(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11138886
(3aR,5S,6R,6aR)-6-[(E)-but-2-enoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11680313
(3aR,5S,6S,6aR)-6-[(E)-but-2-enoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 12170085
(3aR,5S,6S,6aR)-2,2,6-trimethyl-6-prop-2-enoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 12184194
2,2-Dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 73110589

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate?
The IUPAC name of [(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate (CID 11345509) is [(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate.
What is the SMILES notation for [(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate?
The canonical SMILES for [(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate is C=CC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=O.
What is the InChIKey of [(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate?
The InChIKey is SBZOFQRPGYKVQR-XCWAXFADSA-N. The full InChI is InChI=1S/C11H14O6/c1-4-7(13)15-8-6(5-12)14-10-9(8)16-11(2,3)17-10/h4-6,8-10H,1H2,2-3H3/t6-,8+,9-,10-/m1/s1.
What are the key properties of [(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate?
[(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate has a molecular weight of 242.23 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate is sourced from PubChem (CID 11345509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).