[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate

C21H36O5 — CID 72708011

IUPAC[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate
SMILESC=C[C@@H](O)CCC(=O)O[C@H](CCCCCCC)[C@H]1OC(C)(C)O[C@H]1C=C
InChIInChI=1S/C21H36O5/c1-6-9-10-11-12-13-18(24-19(23)15-14-16(22)7-2)20-17(8-3)25-21(4,5)26-20/h7-8,16-18,20,22H,2-3,6,9-15H2,1,4-5H3/t16-,17+,18-,20+/m1/s1
InChIKeyFOKJEKAANUSMHG-RMJJICAUSA-N
MW368.51 g/mol
LogP4.29
Rot. Bonds13

About [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate

[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate (PubChem CID 72708011) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate.

Molecular Properties

Compound Name[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate
PubChem CID72708011
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate
SMILESC=C[C@@H](O)CCC(=O)O[C@H](CCCCCCC)[C@H]1OC(C)(C)O[C@H]1C=C
InChIInChI=1S/C21H36O5/c1-6-9-10-11-12-13-18(24-19(23)15-14-16(22)7-2)20-17(8-3)25-21(4,5)26-20/h7-8,16-18,20,22H,2-3,6,9-15H2,1,4-5H3/t16-,17+,18-,20+/m1/s1
InChIKeyFOKJEKAANUSMHG-RMJJICAUSA-N
XLogP4.29
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate with MolForge

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Related Compounds

(8S,11R,15S)-d13-9-IsoF[9S,12R]
CID 131840254
(8R,11S,15S)-d13-9-IsoF[9S,12S]
CID 11176169
(8R,11S,15R)-d13-9-IsoF[9S,12S]
CID 11406072
(E)-4-hydroxy-6-(3-hydroxy-5-((3Z,6Z,9Z)-1-hydroxydodeca-3,6,9-trien-1-yl)tetrahydrofuran-2-yl)hex-5-enoic acid
CID 44188833
(Z)-8-hydroxy-8-(4-hydroxy-5-((E)-3-hydroxyoct-1-en-1-yl)tetrahydrofuran-2-yl)oct-5-enoic acid
CID 126457322
(5Z,9E)-8-hydroxy-10-(3-hydroxy-5-(1-hydroxyhexyl)tetrahydrofuran-2-yl)deca-5,9-dienoic acid
CID 126457323
(8R,11R,15R)-d13-9-IsoF[9R,12R]
CID 131840234
(8R,11R,15R)-d13-9-IsoF[9R,12S]
CID 131840235
(8R,11R,15R)-d13-9-IsoF[9S,12R]
CID 131840236
(8R,11R,15R)-d13-9-IsoF[9S,12S]
CID 131840237
(8R,11R,15S)-d13-9-IsoF[9R,12R]
CID 131840238
(8R,11R,15S)-d13-9-IsoF[9R,12S]
CID 131840239

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate?
The IUPAC name of [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate (CID 72708011) is [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate.
What is the SMILES notation for [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate?
The canonical SMILES for [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate is C=C[C@@H](O)CCC(=O)O[C@H](CCCCCCC)[C@H]1OC(C)(C)O[C@H]1C=C.
What is the InChIKey of [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate?
The InChIKey is FOKJEKAANUSMHG-RMJJICAUSA-N. The full InChI is InChI=1S/C21H36O5/c1-6-9-10-11-12-13-18(24-19(23)15-14-16(22)7-2)20-17(8-3)25-21(4,5)26-20/h7-8,16-18,20,22H,2-3,6,9-15H2,1,4-5H3/t16-,17+,18-,20+/m1/s1.
What are the key properties of [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate?
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate has a molecular weight of 368.51 g/mol, XLogP of 4.29, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate is sourced from PubChem (CID 72708011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).