[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-[(2E,4E)-hexa-2,4-dienoyl]oxyhex-5-enoate

C23H34O6 — CID 11418326

IUPAC[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-[(2E,4E)-hexa-2,4-dienoyl]oxyhex-5-enoate
SMILESC=CCC[C@@H](OC(=O)/C=C/C=C/C)C(=O)O[C@@H](CCC)[C@@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C23H34O6/c1-7-11-13-16-20(24)26-19(15-12-8-2)22(25)27-18(14-9-3)21-17(10-4)28-23(5,6)29-21/h7-8,10-11,13,16-19,21H,2,4,9,12,14-15H2,1,3,5-6H3/b11-7+,16-13+/t17-,18+,19-,21-/m1/s1
InChIKeyHZTLLWPYZXBLHE-HQQOFBPGSA-N
MW406.52 g/mol
LogP4.41
Rot. Bonds12

About [(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-[(2E,4E)-hexa-2,4-dienoyl]oxyhex-5-enoate

[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-[(2E,4E)-hexa-2,4-dienoyl]oxyhex-5-enoate (PubChem CID 11418326) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is [(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-[(2E,4E)-hexa-2,4-dienoyl]oxyhex-5-enoate.

Molecular Properties

Compound Name[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-[(2E,4E)-hexa-2,4-dienoyl]oxyhex-5-enoate
PubChem CID11418326
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-[(2E,4E)-hexa-2,4-dienoyl]oxyhex-5-enoate
SMILESC=CCC[C@@H](OC(=O)/C=C/C=C/C)C(=O)O[C@@H](CCC)[C@@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C23H34O6/c1-7-11-13-16-20(24)26-19(15-12-8-2)22(25)27-18(14-9-3)21-17(10-4)28-23(5,6)29-21/h7-8,10-11,13,16-19,21H,2,4,9,12,14-15H2,1,3,5-6H3/b11-7+,16-13+/t17-,18+,19-,21-/m1/s1
InChIKeyHZTLLWPYZXBLHE-HQQOFBPGSA-N
XLogP4.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-[(2E,4E)-hexa-2,4-dienoyl]oxyhex-5-enoate with MolForge

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Related Compounds

[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2S)-2-(methoxymethoxy)hex-5-enoate
CID 11508708
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-(methoxymethoxy)hex-5-enoate
CID 102587914
(3aR,4R,7S,11aS)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134830523
(3aR,4R,7R,10E,11aS)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134830617
(3aR,4R,10E,11aR)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134840585
[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 2-(methoxymethoxy)hex-5-enoate
CID 134841160
(3aR,4R,7S,10E,11aS)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11558952
methyl (E)-7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate
CID 59316188
Methyl 7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate
CID 68704320
[(4S,5R)-5-[(1R)-1-[(2E,4E)-hexa-2,4-dienoyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (2E,4E)-hexa-2,4-dienoate
CID 11475204
[(3aR,4R,7S,10E,11aS)-2,2-dimethyl-6-oxo-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-7-yl] (2E,4E)-hexa-2,4-dienoate
CID 11545343
(3aR,4R,7S,10Z,11aS)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11624047

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-[(2E,4E)-hexa-2,4-dienoyl]oxyhex-5-enoate?
The IUPAC name of [(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-[(2E,4E)-hexa-2,4-dienoyl]oxyhex-5-enoate (CID 11418326) is [(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-[(2E,4E)-hexa-2,4-dienoyl]oxyhex-5-enoate.
What is the SMILES notation for [(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-[(2E,4E)-hexa-2,4-dienoyl]oxyhex-5-enoate?
The canonical SMILES for [(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-[(2E,4E)-hexa-2,4-dienoyl]oxyhex-5-enoate is C=CCC[C@@H](OC(=O)/C=C/C=C/C)C(=O)O[C@@H](CCC)[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]butyl] (2R)-2-[(2E,4E)-hexa-2,4-dienoyl]oxyhex-5-enoate?
The InChIKey is HZTLLWPYZXBLHE-HQQOFBPGSA-N. The full InChI is InChI=1S/C23H34O6/c1-7-11-13-16-20(24)26-19(15-12-8-2)22(25)27-18(14-9-3)21-17(10-4)28-23(5,6)29-21/h7-8,10-11,13,16-19,21H,2,4,9,12,14-15H2,1,3,5-6H3/b11-7+,16-13+/t17-,18+,19-,21-/m1/s1.
What are the key properties of [(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-[(2E,4E)-hexa-2,4-dienoyl]oxyhex-5-enoate?
[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-[(2E,4E)-hexa-2,4-dienoyl]oxyhex-5-enoate has a molecular weight of 406.52 g/mol, XLogP of 4.41, 12 rotatable bonds, 0 hydrogen bond donors, and 6 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]butyl] (2R)-2-[(2E,4E)-hexa-2,4-dienoyl]oxyhex-5-enoate is sourced from PubChem (CID 11418326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).