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

C16H26O5 — CID 135028300

IUPAC[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] (4R)-4-hydroxyhex-5-enoate
SMILESC=C[C@H](O)CCC(=O)O[C@@H](CC)[C@@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C16H26O5/c1-6-11(17)9-10-14(18)19-12(7-2)15-13(8-3)20-16(4,5)21-15/h6,8,11-13,15,17H,1,3,7,9-10H2,2,4-5H3/t11-,12-,13+,15-/m0/s1
InChIKeyKTNQEMJMTARLMI-XPCVCDNBSA-N
MW298.38 g/mol
LogP2.34
Rot. Bonds8

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

[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] (4R)-4-hydroxyhex-5-enoate (PubChem CID 135028300) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is [(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] (4R)-4-hydroxyhex-5-enoate.

Molecular Properties

Compound Name[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] (4R)-4-hydroxyhex-5-enoate
PubChem CID135028300
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] (4R)-4-hydroxyhex-5-enoate
SMILESC=C[C@H](O)CCC(=O)O[C@@H](CC)[C@@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C16H26O5/c1-6-11(17)9-10-14(18)19-12(7-2)15-13(8-3)20-16(4,5)21-15/h6,8,11-13,15,17H,1,3,7,9-10H2,2,4-5H3/t11-,12-,13+,15-/m0/s1
InChIKeyKTNQEMJMTARLMI-XPCVCDNBSA-N
XLogP2.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 10495776
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate
CID 11415222
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate
CID 45101610
(3aR,4R,9R,10E,11aS)-9-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 45101611
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate
CID 72708011
(3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 72708012
5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one
CID 102077631
(3aR,9R,10E,11aS)-9-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134857148
(3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 135028051
(3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 135044036
(4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 164675661
methyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate
CID 10001517

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] (4R)-4-hydroxyhex-5-enoate?
The IUPAC name of [(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] (4R)-4-hydroxyhex-5-enoate (CID 135028300) is [(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] (4R)-4-hydroxyhex-5-enoate.
What is the SMILES notation for [(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] (4R)-4-hydroxyhex-5-enoate?
The canonical SMILES for [(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] (4R)-4-hydroxyhex-5-enoate is C=C[C@H](O)CCC(=O)O[C@@H](CC)[C@@H]1OC(C)(C)O[C@@H]1C=C.
What is the InChIKey of [(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] (4R)-4-hydroxyhex-5-enoate?
The InChIKey is KTNQEMJMTARLMI-XPCVCDNBSA-N. The full InChI is InChI=1S/C16H26O5/c1-6-11(17)9-10-14(18)19-12(7-2)15-13(8-3)20-16(4,5)21-15/h6,8,11-13,15,17H,1,3,7,9-10H2,2,4-5H3/t11-,12-,13+,15-/m0/s1.
What are the key properties of [(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] (4R)-4-hydroxyhex-5-enoate?
[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] (4R)-4-hydroxyhex-5-enoate has a molecular weight of 298.38 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] (4R)-4-hydroxyhex-5-enoate is sourced from PubChem (CID 135028300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).