(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

C33H50O8 — CID 90870031

IUPAC(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
SMILESCCCC[C@]1(C(C=CC(C)=CC(=O)O)OC)CC[C@]2(CC[C@H](C)[C@@H](CC=C(C)C=C[C@H](O)[C@@H](C)C=CC(=O)O)O2)O1
InChIInChI=1S/C33H50O8/c1-7-8-18-32(29(39-6)15-11-24(3)22-31(37)38)20-21-33(41-32)19-17-26(5)28(40-33)14-10-23(2)9-13-27(34)25(4)12-16-30(35)36/h9-13,15-16,22,25-29,34H,7-8,14,17-21H2,1-6H3,(H,35,36)(H,37,38)/t25-,26-,27-,28+,29?,32+,33-/m0/s1
InChIKeyOOESZHXPFLMAOA-AAKDNBKZSA-N
MW574.76 g/mol
LogP6.37
Rot. Bonds15

About (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

(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 (PubChem CID 90870031) has the molecular formula C33H50O8 and a molecular weight of 574.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90870031
Molecular FormulaC33H50O8
Molecular Weight574.76 g/mol
Exact Mass574.35
IUPAC Name(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
SMILESCCCC[C@]1(C(C=CC(C)=CC(=O)O)OC)CC[C@]2(CC[C@H](C)[C@@H](CC=C(C)C=C[C@H](O)[C@@H](C)C=CC(=O)O)O2)O1
InChIInChI=1S/C33H50O8/c1-7-8-18-32(29(39-6)15-11-24(3)22-31(37)38)20-21-33(41-32)19-17-26(5)28(40-33)14-10-23(2)9-13-27(34)25(4)12-16-30(35)36/h9-13,15-16,22,25-29,34H,7-8,14,17-21H2,1-6H3,(H,35,36)(H,37,38)/t25-,26-,27-,28+,29?,32+,33-/m0/s1
InChIKeyOOESZHXPFLMAOA-AAKDNBKZSA-N
XLogP6.37
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
(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,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
2-trimethylsilylethyl (2E,4E,6S)-6-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate
CID 11094091
(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,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,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-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 11354737
(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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@]1(C(C=CC(C)=CC(=O)O)OC)CC[C@]2(CC[C@H](C)[C@@H](CC=C(C)C=C[C@H](O)[C@@H](C)C=CC(=O)O)O2)O1.
What is the InChIKey of (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?
The InChIKey is OOESZHXPFLMAOA-AAKDNBKZSA-N. The full InChI is InChI=1S/C33H50O8/c1-7-8-18-32(29(39-6)15-11-24(3)22-31(37)38)20-21-33(41-32)19-17-26(5)28(40-33)14-10-23(2)9-13-27(34)25(4)12-16-30(35)36/h9-13,15-16,22,25-29,34H,7-8,14,17-21H2,1-6H3,(H,35,36)(H,37,38)/t25-,26-,27-,28+,29?,32+,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 574.76 g/mol, XLogP of 6.37, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90870031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).