[(1S)-1-[(3aR,5S,6R,6aR)-5-formyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate

C18H28O6 — CID 118028667

IUPAC[(1S)-1-[(3aR,5S,6R,6aR)-5-formyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate
SMILESC=CC[C@H](OC(=O)C(C)(C)C)[C@@]1(C=O)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C18H28O6/c1-8-9-12(21-15(20)16(3,4)5)18(10-19)11(2)13-14(24-18)23-17(6,7)22-13/h8,10-14H,1,9H2,2-7H3/t11-,12+,13-,14+,18+/m1/s1
InChIKeyMVFKOJQWNZUSQK-MTVAPTMQSA-N
MW340.42 g/mol
LogP2.60
Rot. Bonds5

About [(1S)-1-[(3aR,5S,6R,6aR)-5-formyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate

[(1S)-1-[(3aR,5S,6R,6aR)-5-formyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate (PubChem CID 118028667) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is [(1S)-1-[(3aR,5S,6R,6aR)-5-formyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S)-1-[(3aR,5S,6R,6aR)-5-formyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate
PubChem CID118028667
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name[(1S)-1-[(3aR,5S,6R,6aR)-5-formyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate
SMILESC=CC[C@H](OC(=O)C(C)(C)C)[C@@]1(C=O)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C18H28O6/c1-8-9-12(21-15(20)16(3,4)5)18(10-19)11(2)13-14(24-18)23-17(6,7)22-13/h8,10-14H,1,9H2,2-7H3/t11-,12+,13-,14+,18+/m1/s1
InChIKeyMVFKOJQWNZUSQK-MTVAPTMQSA-N
XLogP2.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(3aR,5S,6R,6aR)-5-formyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3aR,5S,6R,6aR)-5-formyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S)-1-[(3aR,5S,6R,6aR)-5-formyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate (CID 118028667) is [(1S)-1-[(3aR,5S,6R,6aR)-5-formyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S)-1-[(3aR,5S,6R,6aR)-5-formyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S)-1-[(3aR,5S,6R,6aR)-5-formyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate is C=CC[C@H](OC(=O)C(C)(C)C)[C@@]1(C=O)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C.
What is the InChIKey of [(1S)-1-[(3aR,5S,6R,6aR)-5-formyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate?
The InChIKey is MVFKOJQWNZUSQK-MTVAPTMQSA-N. The full InChI is InChI=1S/C18H28O6/c1-8-9-12(21-15(20)16(3,4)5)18(10-19)11(2)13-14(24-18)23-17(6,7)22-13/h8,10-14H,1,9H2,2-7H3/t11-,12+,13-,14+,18+/m1/s1.
What are the key properties of [(1S)-1-[(3aR,5S,6R,6aR)-5-formyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate?
[(1S)-1-[(3aR,5S,6R,6aR)-5-formyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate has a molecular weight of 340.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3aR,5S,6R,6aR)-5-formyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 118028667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).