(2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-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

C34H52O7 — CID 71665641

IUPAC(2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-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
SMILESCCCC[C@H]1CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)OCC)O2)O[C@H]1/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C34H52O7/c1-7-9-10-28-20-22-34(41-31(28)17-13-25(4)23-32(36)37)21-19-27(6)30(40-34)16-12-24(3)11-15-29(35)26(5)14-18-33(38)39-8-2/h11-15,17-18,23,26-31,35H,7-10,16,19-22H2,1-6H3,(H,36,37)/b15-11+,17-13+,18-14+,24-12+,25-23+/t26-,27-,28-,29-,30+,31-,34-/m0/s1
InChIKeyIBYCKKJIMJZOTD-FYJAVDSYSA-N
MW572.78 g/mol
LogP7.08
Rot. Bonds14

About (2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-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

(2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-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 (PubChem CID 71665641) has the molecular formula C34H52O7 and a molecular weight of 572.78 g/mol. Its IUPAC name is (2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-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.

Molecular Properties

Compound Name(2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-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
PubChem CID71665641
Molecular FormulaC34H52O7
Molecular Weight572.78 g/mol
Exact Mass572.37
IUPAC Name(2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-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
SMILESCCCC[C@H]1CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)OCC)O2)O[C@H]1/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C34H52O7/c1-7-9-10-28-20-22-34(41-31(28)17-13-25(4)23-32(36)37)21-19-27(6)30(40-34)16-12-24(3)11-15-29(35)26(5)14-18-33(38)39-8-2/h11-15,17-18,23,26-31,35H,7-10,16,19-22H2,1-6H3,(H,36,37)/b15-11+,17-13+,18-14+,24-12+,25-23+/t26-,27-,28-,29-,30+,31-,34-/m0/s1
InChIKeyIBYCKKJIMJZOTD-FYJAVDSYSA-N
XLogP7.08
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.78
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-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?
The IUPAC name of (2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-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 71665641) is (2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-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.
What is the SMILES notation for (2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-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?
The canonical SMILES for (2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-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 is CCCC[C@H]1CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)OCC)O2)O[C@H]1/C=C/C(C)=C/C(=O)O.
What is the InChIKey of (2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-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?
The InChIKey is IBYCKKJIMJZOTD-FYJAVDSYSA-N. The full InChI is InChI=1S/C34H52O7/c1-7-9-10-28-20-22-34(41-31(28)17-13-25(4)23-32(36)37)21-19-27(6)30(40-34)16-12-24(3)11-15-29(35)26(5)14-18-33(38)39-8-2/h11-15,17-18,23,26-31,35H,7-10,16,19-22H2,1-6H3,(H,36,37)/b15-11+,17-13+,18-14+,24-12+,25-23+/t26-,27-,28-,29-,30+,31-,34-/m0/s1.
What are the key properties of (2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-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?
(2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-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 has a molecular weight of 572.78 g/mol, XLogP of 7.08, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-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 is sourced from PubChem (CID 71665641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).