(4E,6E)-7-[(6S)-3-butyl-8-[(2E,4E,8E)-6-hydroxy-3,7-dimethyldeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methylhepta-4,6-dien-2-one

C34H54O4 — CID 56928228

IUPAC(4E,6E)-7-[(6S)-3-butyl-8-[(2E,4E,8E)-6-hydroxy-3,7-dimethyldeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methylhepta-4,6-dien-2-one
SMILESC/C=C/C(C)C(O)/C=C/C(C)=C/CC1O[C@]2(CCC1C)CCC(CCCC)C(/C=C/C(C)=C/CC(C)=O)O2
InChIInChI=1S/C34H54O4/c1-8-10-12-30-22-24-34(38-33(30)20-16-25(3)13-17-29(7)35)23-21-28(6)32(37-34)19-15-26(4)14-18-31(36)27(5)11-9-2/h9,11,13-16,18,20,27-28,30-33,36H,8,10,12,17,19,21-24H2,1-7H3/b11-9+,18-14+,20-16+,25-13+,26-15+/t27?,28?,30?,31?,32?,33?,34-/m0/s1
InChIKeyPEROFROABIHXFA-QQMDXJPUSA-N
MW526.80 g/mol
LogP8.43
Rot. Bonds13

About (4E,6E)-7-[(6S)-3-butyl-8-[(2E,4E,8E)-6-hydroxy-3,7-dimethyldeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methylhepta-4,6-dien-2-one

(4E,6E)-7-[(6S)-3-butyl-8-[(2E,4E,8E)-6-hydroxy-3,7-dimethyldeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methylhepta-4,6-dien-2-one (PubChem CID 56928228) has the molecular formula C34H54O4 and a molecular weight of 526.80 g/mol. Its IUPAC name is (4E,6E)-7-[(6S)-3-butyl-8-[(2E,4E,8E)-6-hydroxy-3,7-dimethyldeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methylhepta-4,6-dien-2-one.

Molecular Properties

Compound Name(4E,6E)-7-[(6S)-3-butyl-8-[(2E,4E,8E)-6-hydroxy-3,7-dimethyldeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methylhepta-4,6-dien-2-one
PubChem CID56928228
Molecular FormulaC34H54O4
Molecular Weight526.80 g/mol
Exact Mass526.40
IUPAC Name(4E,6E)-7-[(6S)-3-butyl-8-[(2E,4E,8E)-6-hydroxy-3,7-dimethyldeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methylhepta-4,6-dien-2-one
SMILESC/C=C/C(C)C(O)/C=C/C(C)=C/CC1O[C@]2(CCC1C)CCC(CCCC)C(/C=C/C(C)=C/CC(C)=O)O2
InChIInChI=1S/C34H54O4/c1-8-10-12-30-22-24-34(38-33(30)20-16-25(3)13-17-29(7)35)23-21-28(6)32(37-34)19-15-26(4)14-18-31(36)27(5)11-9-2/h9,11,13-16,18,20,27-28,30-33,36H,8,10,12,17,19,21-24H2,1-7H3/b11-9+,18-14+,20-16+,25-13+,26-15+/t27?,28?,30?,31?,32?,33?,34-/m0/s1
InChIKeyPEROFROABIHXFA-QQMDXJPUSA-N
XLogP8.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.80
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E,6E)-7-[(6S)-3-butyl-8-[(2E,4E,8E)-6-hydroxy-3,7-dimethyldeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methylhepta-4,6-dien-2-one with MolForge

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Related Compounds

5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid
CID 162972476
10-(2-butyl-2-hexa-2,4-dienyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 71433679
(2E,4R,5S,6E,8E)-10-[(2R,3S,6S,8S,9S)-3-butyl-2-[(1E,3Z)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 125183524
(2E,4S,5S,6E,8E)-10-[(2S,3S,6S,8S,9S)-3-butyl-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 124931564
(2Z,4R,5S,6E,8E)-10-[(2R,3S,6S,8S,9S)-3-butyl-2-[(1E,3Z)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 125183522
(2E,6E,8E)-11-[(2S)-5-butyl-6-[(1E,3E)-3-methyl-6-oxoocta-1,3-dienyl]oxan-2-yl]oxy-5-hydroxy-4,8,12-trimethyltetradeca-2,6,8-trienoic acid
CID 160623618
(4S,5S)-10-[(2R,5S,8S,9R)-2-butyl-2-(5-carboxy-1-methoxy-4-methylpenta-2,4-dienyl)-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 90870031
(2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-9-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid;carbon dioxide
CID 159974274
(2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3S,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid
CID 51051084
(2E,6E,8E)-10-[2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-3-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 10484636
methyl (2E,4E)-5-[(2R,3S,6R,8R,9S)-8-[(E)-3-iodobut-2-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate
CID 11547635
4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate
CID 90934564

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-7-[(6S)-3-butyl-8-[(2E,4E,8E)-6-hydroxy-3,7-dimethyldeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methylhepta-4,6-dien-2-one?
The IUPAC name of (4E,6E)-7-[(6S)-3-butyl-8-[(2E,4E,8E)-6-hydroxy-3,7-dimethyldeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methylhepta-4,6-dien-2-one (CID 56928228) is (4E,6E)-7-[(6S)-3-butyl-8-[(2E,4E,8E)-6-hydroxy-3,7-dimethyldeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methylhepta-4,6-dien-2-one.
What is the SMILES notation for (4E,6E)-7-[(6S)-3-butyl-8-[(2E,4E,8E)-6-hydroxy-3,7-dimethyldeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methylhepta-4,6-dien-2-one?
The canonical SMILES for (4E,6E)-7-[(6S)-3-butyl-8-[(2E,4E,8E)-6-hydroxy-3,7-dimethyldeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methylhepta-4,6-dien-2-one is C/C=C/C(C)C(O)/C=C/C(C)=C/CC1O[C@]2(CCC1C)CCC(CCCC)C(/C=C/C(C)=C/CC(C)=O)O2.
What is the InChIKey of (4E,6E)-7-[(6S)-3-butyl-8-[(2E,4E,8E)-6-hydroxy-3,7-dimethyldeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methylhepta-4,6-dien-2-one?
The InChIKey is PEROFROABIHXFA-QQMDXJPUSA-N. The full InChI is InChI=1S/C34H54O4/c1-8-10-12-30-22-24-34(38-33(30)20-16-25(3)13-17-29(7)35)23-21-28(6)32(37-34)19-15-26(4)14-18-31(36)27(5)11-9-2/h9,11,13-16,18,20,27-28,30-33,36H,8,10,12,17,19,21-24H2,1-7H3/b11-9+,18-14+,20-16+,25-13+,26-15+/t27?,28?,30?,31?,32?,33?,34-/m0/s1.
What are the key properties of (4E,6E)-7-[(6S)-3-butyl-8-[(2E,4E,8E)-6-hydroxy-3,7-dimethyldeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methylhepta-4,6-dien-2-one?
(4E,6E)-7-[(6S)-3-butyl-8-[(2E,4E,8E)-6-hydroxy-3,7-dimethyldeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methylhepta-4,6-dien-2-one has a molecular weight of 526.80 g/mol, XLogP of 8.43, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-7-[(6S)-3-butyl-8-[(2E,4E,8E)-6-hydroxy-3,7-dimethyldeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methylhepta-4,6-dien-2-one is sourced from PubChem (CID 56928228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).