methyl (5Z,8S,9R,10E)-8-acetyl-9-(dimethoxymethyl)-12-hydroxyheptadeca-5,10-dienoate

C23H40O6 — CID 11750278

IUPACmethyl (5Z,8S,9R,10E)-8-acetyl-9-(dimethoxymethyl)-12-hydroxyheptadeca-5,10-dienoate
SMILESCCCCCC(O)/C=C/[C@@H](C(OC)OC)[C@H](C/C=C\CCCC(=O)OC)C(C)=O
InChIInChI=1S/C23H40O6/c1-6-7-10-13-19(25)16-17-21(23(28-4)29-5)20(18(2)24)14-11-8-9-12-15-22(26)27-3/h8,11,16-17,19-21,23,25H,6-7,9-10,12-15H2,1-5H3/b11-8-,17-16+/t19?,20-,21-/m1/s1
InChIKeyCOCFFPWBCDZPEC-KPAUHWIDSA-N
MW412.57 g/mol
LogP4.21
Rot. Bonds17

About methyl (5Z,8S,9R,10E)-8-acetyl-9-(dimethoxymethyl)-12-hydroxyheptadeca-5,10-dienoate

methyl (5Z,8S,9R,10E)-8-acetyl-9-(dimethoxymethyl)-12-hydroxyheptadeca-5,10-dienoate (PubChem CID 11750278) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is methyl (5Z,8S,9R,10E)-8-acetyl-9-(dimethoxymethyl)-12-hydroxyheptadeca-5,10-dienoate.

Molecular Properties

Compound Namemethyl (5Z,8S,9R,10E)-8-acetyl-9-(dimethoxymethyl)-12-hydroxyheptadeca-5,10-dienoate
PubChem CID11750278
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Namemethyl (5Z,8S,9R,10E)-8-acetyl-9-(dimethoxymethyl)-12-hydroxyheptadeca-5,10-dienoate
SMILESCCCCCC(O)/C=C/[C@@H](C(OC)OC)[C@H](C/C=C\CCCC(=O)OC)C(C)=O
InChIInChI=1S/C23H40O6/c1-6-7-10-13-19(25)16-17-21(23(28-4)29-5)20(18(2)24)14-11-8-9-12-15-22(26)27-3/h8,11,16-17,19-21,23,25H,6-7,9-10,12-15H2,1-5H3/b11-8-,17-16+/t19?,20-,21-/m1/s1
InChIKeyCOCFFPWBCDZPEC-KPAUHWIDSA-N
XLogP4.21
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (5Z,8S,9R,10E)-8-acetyl-9-(dimethoxymethyl)-12-hydroxyheptadeca-5,10-dienoate with MolForge

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Related Compounds

methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate
CID 59063224
methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 13213512
methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate
CID 11610350
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
methyl (Z)-undec-5-enoate
CID 11469683
methyl (9E,11E,13R)-13-hydroxyoctadeca-9,11-dienoate
CID 35027784
methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
CID 101242423
CID 175883907
CID 175883907
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate
CID 612546

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8S,9R,10E)-8-acetyl-9-(dimethoxymethyl)-12-hydroxyheptadeca-5,10-dienoate?
The IUPAC name of methyl (5Z,8S,9R,10E)-8-acetyl-9-(dimethoxymethyl)-12-hydroxyheptadeca-5,10-dienoate (CID 11750278) is methyl (5Z,8S,9R,10E)-8-acetyl-9-(dimethoxymethyl)-12-hydroxyheptadeca-5,10-dienoate.
What is the SMILES notation for methyl (5Z,8S,9R,10E)-8-acetyl-9-(dimethoxymethyl)-12-hydroxyheptadeca-5,10-dienoate?
The canonical SMILES for methyl (5Z,8S,9R,10E)-8-acetyl-9-(dimethoxymethyl)-12-hydroxyheptadeca-5,10-dienoate is CCCCCC(O)/C=C/[C@@H](C(OC)OC)[C@H](C/C=C\CCCC(=O)OC)C(C)=O.
What is the InChIKey of methyl (5Z,8S,9R,10E)-8-acetyl-9-(dimethoxymethyl)-12-hydroxyheptadeca-5,10-dienoate?
The InChIKey is COCFFPWBCDZPEC-KPAUHWIDSA-N. The full InChI is InChI=1S/C23H40O6/c1-6-7-10-13-19(25)16-17-21(23(28-4)29-5)20(18(2)24)14-11-8-9-12-15-22(26)27-3/h8,11,16-17,19-21,23,25H,6-7,9-10,12-15H2,1-5H3/b11-8-,17-16+/t19?,20-,21-/m1/s1.
What are the key properties of methyl (5Z,8S,9R,10E)-8-acetyl-9-(dimethoxymethyl)-12-hydroxyheptadeca-5,10-dienoate?
methyl (5Z,8S,9R,10E)-8-acetyl-9-(dimethoxymethyl)-12-hydroxyheptadeca-5,10-dienoate has a molecular weight of 412.57 g/mol, XLogP of 4.21, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8S,9R,10E)-8-acetyl-9-(dimethoxymethyl)-12-hydroxyheptadeca-5,10-dienoate is sourced from PubChem (CID 11750278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).