2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one

C36H64O6 — CID 11758176

IUPAC2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C(O)CC/C=C\CC/C=C\CCC(O)CCCCCC(O)C1=CC(C)OC1=O
InChIInChI=1S/C36H64O6/c1-3-4-5-6-7-8-9-13-16-21-27-34(39)35(40)28-22-17-14-11-10-12-15-19-24-31(37)25-20-18-23-26-33(38)32-29-30(2)42-36(32)41/h12,14-15,17,29-31,33-35,37-40H,3-11,13,16,18-28H2,1-2H3/b15-12-,17-14-
InChIKeyJHAMKEJWBDXSCD-GROHBULCSA-N
MW592.90 g/mol
LogP8.02
Rot. Bonds28

About 2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one

2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one (PubChem CID 11758176) has the molecular formula C36H64O6 and a molecular weight of 592.90 g/mol. Its IUPAC name is 2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one
PubChem CID11758176
Molecular FormulaC36H64O6
Molecular Weight592.90 g/mol
Exact Mass592.47
IUPAC Name2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C(O)CC/C=C\CC/C=C\CCC(O)CCCCCC(O)C1=CC(C)OC1=O
InChIInChI=1S/C36H64O6/c1-3-4-5-6-7-8-9-13-16-21-27-34(39)35(40)28-22-17-14-11-10-12-15-19-24-31(37)25-20-18-23-26-33(38)32-29-30(2)42-36(32)41/h12,14-15,17,29-31,33-35,37-40H,3-11,13,16,18-28H2,1-2H3/b15-12-,17-14-
InChIKeyJHAMKEJWBDXSCD-GROHBULCSA-N
XLogP8.02
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.90
LogP ≤ 58.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one with MolForge

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Related Compounds

(2R)-4-[(1R)-1-hydroxynonyl]-2-methyl-2H-furan-5-one
CID 122661318
4-[(11S,12S,15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dienyl]-2-methyl-2H-furan-5-one
CID 10603239
2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one
CID 78384962
4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one
CID 163015609
4-[(13S,14R,17S,18S)-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 100927505
(2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 162986369
(2S)-4-[(2S,8S,13R,14R,17S,18R)-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 154497055
4-(1-hydroxybutyl)-2-methyl-2H-furan-5-one
CID 130123309
4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one
CID 11802338
(2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one
CID 3083512
(2R)-4-[(1R,13R)-1,13-dihydroxy-13-[(2S,5R)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 163187228
(2R)-4-[(1R,13R)-1,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 162993005

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one?
The IUPAC name of 2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one (CID 11758176) is 2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one.
What is the SMILES notation for 2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one?
The canonical SMILES for 2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one is CCCCCCCCCCCCC(O)C(O)CC/C=C\CC/C=C\CCC(O)CCCCCC(O)C1=CC(C)OC1=O.
What is the InChIKey of 2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one?
The InChIKey is JHAMKEJWBDXSCD-GROHBULCSA-N. The full InChI is InChI=1S/C36H64O6/c1-3-4-5-6-7-8-9-13-16-21-27-34(39)35(40)28-22-17-14-11-10-12-15-19-24-31(37)25-20-18-23-26-33(38)32-29-30(2)42-36(32)41/h12,14-15,17,29-31,33-35,37-40H,3-11,13,16,18-28H2,1-2H3/b15-12-,17-14-.
What are the key properties of 2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one?
2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one has a molecular weight of 592.90 g/mol, XLogP of 8.02, 28 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one is sourced from PubChem (CID 11758176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).