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

C21H34O7 — CID 118030679

IUPAC[(1S)-1-[(3aR,5R,6R,6aR)-6-butoxy-5-formyl-2,2-dimethyl-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]1OCCCC
InChIInChI=1S/C21H34O7/c1-8-10-12-24-16-15-17(27-20(6,7)26-15)28-21(16,13-22)14(11-9-2)25-18(23)19(3,4)5/h9,13-17H,2,8,10-12H2,1,3-7H3/t14-,15+,16+,17-,21+/m0/s1
InChIKeyDAQIOOCPOGRIMX-PLCHWVDCSA-N
MW398.50 g/mol
LogP3.15
Rot. Bonds9

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

[(1S)-1-[(3aR,5R,6R,6aR)-6-butoxy-5-formyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate (PubChem CID 118030679) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(1S)-1-[(3aR,5R,6R,6aR)-6-butoxy-5-formyl-2,2-dimethyl-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,5R,6R,6aR)-6-butoxy-5-formyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate
PubChem CID118030679
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name[(1S)-1-[(3aR,5R,6R,6aR)-6-butoxy-5-formyl-2,2-dimethyl-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]1OCCCC
InChIInChI=1S/C21H34O7/c1-8-10-12-24-16-15-17(27-20(6,7)26-15)28-21(16,13-22)14(11-9-2)25-18(23)19(3,4)5/h9,13-17H,2,8,10-12H2,1,3-7H3/t14-,15+,16+,17-,21+/m0/s1
InChIKeyDAQIOOCPOGRIMX-PLCHWVDCSA-N
XLogP3.15
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(3aR,5R,6R,6aR)-6-butoxy-5-formyl-2,2-dimethyl-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,5R,6R,6aR)-6-butoxy-5-formyl-2,2-dimethyl-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,5R,6R,6aR)-6-butoxy-5-formyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate (CID 118030679) is [(1S)-1-[(3aR,5R,6R,6aR)-6-butoxy-5-formyl-2,2-dimethyl-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,5R,6R,6aR)-6-butoxy-5-formyl-2,2-dimethyl-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,5R,6R,6aR)-6-butoxy-5-formyl-2,2-dimethyl-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]1OCCCC.
What is the InChIKey of [(1S)-1-[(3aR,5R,6R,6aR)-6-butoxy-5-formyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate?
The InChIKey is DAQIOOCPOGRIMX-PLCHWVDCSA-N. The full InChI is InChI=1S/C21H34O7/c1-8-10-12-24-16-15-17(27-20(6,7)26-15)28-21(16,13-22)14(11-9-2)25-18(23)19(3,4)5/h9,13-17H,2,8,10-12H2,1,3-7H3/t14-,15+,16+,17-,21+/m0/s1.
What are the key properties of [(1S)-1-[(3aR,5R,6R,6aR)-6-butoxy-5-formyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate?
[(1S)-1-[(3aR,5R,6R,6aR)-6-butoxy-5-formyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate has a molecular weight of 398.50 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3aR,5R,6R,6aR)-6-butoxy-5-formyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 118030679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).