methyl (5Z,8Z)-10-[(4R,5S)-5-[(E,3S)-3-formyloxyoct-1-enyl]-2-oxo-1,3-dioxolan-4-yl]deca-5,8-dienoate

C23H34O7 — CID 11560865

IUPACmethyl (5Z,8Z)-10-[(4R,5S)-5-[(E,3S)-3-formyloxyoct-1-enyl]-2-oxo-1,3-dioxolan-4-yl]deca-5,8-dienoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1OC(=O)O[C@@H]1C/C=C\C/C=C\CCCC(=O)OC)OC=O
InChIInChI=1S/C23H34O7/c1-3-4-10-13-19(28-18-24)16-17-21-20(29-23(26)30-21)14-11-8-6-5-7-9-12-15-22(25)27-2/h5,7-8,11,16-21H,3-4,6,9-10,12-15H2,1-2H3/b7-5-,11-8-,17-16+/t19-,20+,21-/m0/s1
InChIKeyIPUZBVWMOVNBLD-FIPDHBSTSA-N
MW422.52 g/mol
LogP4.80
Rot. Bonds16

About methyl (5Z,8Z)-10-[(4R,5S)-5-[(E,3S)-3-formyloxyoct-1-enyl]-2-oxo-1,3-dioxolan-4-yl]deca-5,8-dienoate

methyl (5Z,8Z)-10-[(4R,5S)-5-[(E,3S)-3-formyloxyoct-1-enyl]-2-oxo-1,3-dioxolan-4-yl]deca-5,8-dienoate (PubChem CID 11560865) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is methyl (5Z,8Z)-10-[(4R,5S)-5-[(E,3S)-3-formyloxyoct-1-enyl]-2-oxo-1,3-dioxolan-4-yl]deca-5,8-dienoate.

Molecular Properties

Compound Namemethyl (5Z,8Z)-10-[(4R,5S)-5-[(E,3S)-3-formyloxyoct-1-enyl]-2-oxo-1,3-dioxolan-4-yl]deca-5,8-dienoate
PubChem CID11560865
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Namemethyl (5Z,8Z)-10-[(4R,5S)-5-[(E,3S)-3-formyloxyoct-1-enyl]-2-oxo-1,3-dioxolan-4-yl]deca-5,8-dienoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1OC(=O)O[C@@H]1C/C=C\C/C=C\CCCC(=O)OC)OC=O
InChIInChI=1S/C23H34O7/c1-3-4-10-13-19(28-18-24)16-17-21-20(29-23(26)30-21)14-11-8-6-5-7-9-12-15-22(25)27-2/h5,7-8,11,16-21H,3-4,6,9-10,12-15H2,1-2H3/b7-5-,11-8-,17-16+/t19-,20+,21-/m0/s1
InChIKeyIPUZBVWMOVNBLD-FIPDHBSTSA-N
XLogP4.80
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (5Z,8Z)-10-[(4R,5S)-5-[(E,3S)-3-formyloxyoct-1-enyl]-2-oxo-1,3-dioxolan-4-yl]deca-5,8-dienoate with MolForge

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Related Compounds

(3aR,4R,10E,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11230965
methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-1,3-dioxolan-4-yl]hept-5-enoate
CID 15755905
(3aR,4R,10Z,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 23649866
[(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] (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
(2e,5s)-5-[(2r)-1,4-1,4-Dioxaspiro[4.5]dec-2-yl]5-(methoxymethoxy)pent-2-en-1-yl 2,2-dimethylpropanoate
CID 139210754
ethyl (Z,4S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)non-5-enoate
CID 10980857

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8Z)-10-[(4R,5S)-5-[(E,3S)-3-formyloxyoct-1-enyl]-2-oxo-1,3-dioxolan-4-yl]deca-5,8-dienoate?
The IUPAC name of methyl (5Z,8Z)-10-[(4R,5S)-5-[(E,3S)-3-formyloxyoct-1-enyl]-2-oxo-1,3-dioxolan-4-yl]deca-5,8-dienoate (CID 11560865) is methyl (5Z,8Z)-10-[(4R,5S)-5-[(E,3S)-3-formyloxyoct-1-enyl]-2-oxo-1,3-dioxolan-4-yl]deca-5,8-dienoate.
What is the SMILES notation for methyl (5Z,8Z)-10-[(4R,5S)-5-[(E,3S)-3-formyloxyoct-1-enyl]-2-oxo-1,3-dioxolan-4-yl]deca-5,8-dienoate?
The canonical SMILES for methyl (5Z,8Z)-10-[(4R,5S)-5-[(E,3S)-3-formyloxyoct-1-enyl]-2-oxo-1,3-dioxolan-4-yl]deca-5,8-dienoate is CCCCC[C@@H](/C=C/[C@@H]1OC(=O)O[C@@H]1C/C=C\C/C=C\CCCC(=O)OC)OC=O.
What is the InChIKey of methyl (5Z,8Z)-10-[(4R,5S)-5-[(E,3S)-3-formyloxyoct-1-enyl]-2-oxo-1,3-dioxolan-4-yl]deca-5,8-dienoate?
The InChIKey is IPUZBVWMOVNBLD-FIPDHBSTSA-N. The full InChI is InChI=1S/C23H34O7/c1-3-4-10-13-19(28-18-24)16-17-21-20(29-23(26)30-21)14-11-8-6-5-7-9-12-15-22(25)27-2/h5,7-8,11,16-21H,3-4,6,9-10,12-15H2,1-2H3/b7-5-,11-8-,17-16+/t19-,20+,21-/m0/s1.
What are the key properties of methyl (5Z,8Z)-10-[(4R,5S)-5-[(E,3S)-3-formyloxyoct-1-enyl]-2-oxo-1,3-dioxolan-4-yl]deca-5,8-dienoate?
methyl (5Z,8Z)-10-[(4R,5S)-5-[(E,3S)-3-formyloxyoct-1-enyl]-2-oxo-1,3-dioxolan-4-yl]deca-5,8-dienoate has a molecular weight of 422.52 g/mol, XLogP of 4.80, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8Z)-10-[(4R,5S)-5-[(E,3S)-3-formyloxyoct-1-enyl]-2-oxo-1,3-dioxolan-4-yl]deca-5,8-dienoate is sourced from PubChem (CID 11560865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).