ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate

C17H28O5 — CID 10828926

IUPACethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate
SMILESC=C[C@@H]([C@H](CCCC(=O)OCC)C(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H28O5/c1-6-13(15-11-21-17(4,5)22-15)14(12(3)18)9-8-10-16(19)20-7-2/h6,13-15H,1,7-11H2,2-5H3/t13-,14+,15+/m0/s1
InChIKeyIANBZLNXPFQBHB-RRFJBIMHSA-N
MW312.41 g/mol
LogP2.88
Rot. Bonds9

About ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate

ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate (PubChem CID 10828926) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate.

Molecular Properties

Compound Nameethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate
PubChem CID10828926
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Nameethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate
SMILESC=C[C@@H]([C@H](CCCC(=O)OCC)C(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H28O5/c1-6-13(15-11-21-17(4,5)22-15)14(12(3)18)9-8-10-16(19)20-7-2/h6,13-15H,1,7-11H2,2-5H3/t13-,14+,15+/m0/s1
InChIKeyIANBZLNXPFQBHB-RRFJBIMHSA-N
XLogP2.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate
CID 10859501
ethyl (5R,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate
CID 10567107
(3S,4S,5S)-4-ethenyl-3-methyl-5-tridecyloxolan-2-one
CID 11055956
Isopropyl (Z)-7-[(1R,2S)-2-(3,3-ethylenedioxydecyl)-5-oxocyclopent-3-enyl]hept-5-enoate
CID 12015883
propan-2-yl (Z)-7-[(1R,5S)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopent-3-en-1-yl]hept-5-enoate
CID 59773088
propan-2-yl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 59823850
propan-2-yl (Z)-7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate
CID 59823858
propan-2-yl 7-[(1R,2S,3R)-3-ethyl-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopentyl]hept-5-enoate
CID 68011617
propan-2-yl 7-[(1R,2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 90965118
propan-2-yl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 123703539
(2R)-2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]pent-4-enoic acid
CID 129106950
(2S,3S,6R)-3-methyl-2-prop-2-enyl-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cycloheptan-1-one
CID 156790369

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate?
The IUPAC name of ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate (CID 10828926) is ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate.
What is the SMILES notation for ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate?
The canonical SMILES for ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate is C=C[C@@H]([C@H](CCCC(=O)OCC)C(C)=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate?
The InChIKey is IANBZLNXPFQBHB-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H28O5/c1-6-13(15-11-21-17(4,5)22-15)14(12(3)18)9-8-10-16(19)20-7-2/h6,13-15H,1,7-11H2,2-5H3/t13-,14+,15+/m0/s1.
What are the key properties of ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate?
ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate has a molecular weight of 312.41 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate is sourced from PubChem (CID 10828926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).