[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate

C17H26O7 — CID 154709846

IUPAC[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate
SMILESC=CCCC(=O)O[C@H]1[C@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H26O7/c1-6-7-8-11(18)20-13-12(10-9-19-16(2,3)22-10)21-15-14(13)23-17(4,5)24-15/h6,10,12-15H,1,7-9H2,2-5H3/t10-,12+,13+,14-,15-/m1/s1
InChIKeyJCWTYZHIIPCSHY-BGNCJLHMSA-N
MW342.39 g/mol
LogP1.89
Rot. Bonds5

About [(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate

[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate (PubChem CID 154709846) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is [(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate.

Molecular Properties

Compound Name[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate
PubChem CID154709846
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate
SMILESC=CCCC(=O)O[C@H]1[C@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H26O7/c1-6-7-8-11(18)20-13-12(10-9-19-16(2,3)22-10)21-15-14(13)23-17(4,5)24-15/h6,10,12-15H,1,7-9H2,2-5H3/t10-,12+,13+,14-,15-/m1/s1
InChIKeyJCWTYZHIIPCSHY-BGNCJLHMSA-N
XLogP1.89
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate with MolForge

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Related Compounds

alpha-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-, butanoate
CID 3066319
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate
CID 364051
[2,2-Dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate
CID 163733033
[(3aR,4R,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate
CID 56964933
[(2R)-2-acetyloxy-2-[(2R,3S,4R)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethyl] acetate
CID 101999616
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethyl] acetate
CID 101999617
[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate
CID 134831053
[(2R)-2-acetyloxy-2-[(2R,3S,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethyl] acetate
CID 134936568
[(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate
CID 135014471
[(3R,3aR,6R,6aR)-6-pent-4-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pent-4-enoate
CID 135014560
[(3S,3aR,6R,6aR)-6-pent-4-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pent-4-enoate
CID 135014561
[1,2-Bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pent-4-enoyloxyethyl] pent-4-enoate
CID 135015069

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate?
The IUPAC name of [(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate (CID 154709846) is [(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate.
What is the SMILES notation for [(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate?
The canonical SMILES for [(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate is C=CCCC(=O)O[C@H]1[C@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate?
The InChIKey is JCWTYZHIIPCSHY-BGNCJLHMSA-N. The full InChI is InChI=1S/C17H26O7/c1-6-7-8-11(18)20-13-12(10-9-19-16(2,3)22-10)21-15-14(13)23-17(4,5)24-15/h6,10,12-15H,1,7-9H2,2-5H3/t10-,12+,13+,14-,15-/m1/s1.
What are the key properties of [(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate?
[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate has a molecular weight of 342.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate is sourced from PubChem (CID 154709846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).