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

C37H54O11 — CID 10258978

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

(2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(2E,4E,6S,7S,8E)-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 (PubChem CID 10258978) has the molecular formula C37H54O11 and a molecular weight of 674.83 g/mol. Its IUPAC name is (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(2E,4E,6S,7S,8E)-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.

Molecular Properties

• Compound Name: (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(2E,4E,6S,7S,8E)-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
• PubChem CID: 10258978
• Molecular Formula: C37H54O11
• Molecular Weight: 674.83 g/mol
• Exact Mass: 674.37
• IUPAC Name: (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(2E,4E,6S,7S,8E)-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
• SMILES: CCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)OC)O2)O[C@H]1/C=C/C(C)=C/C(=O)O
• InChI: InChI=1S/C37H54O11/c1-7-8-20-36(48-35(44)18-16-32(39)40)22-23-37(47-31(36)15-11-26(3)24-33(41)42)21-19-28(5)30(46-37)14-10-25(2)9-13-29(38)27(4)12-17-34(43)45-6/h9-13,15,17,24,27-31,38H,7-8,14,16,18-23H2,1-6H3,(H,39,40)(H,41,42)/b13-9+,15-11+,17-12+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1
• InChIKey: FYVPTZVSNWAOJK-LSJFOBATSA-N
• XLogP: 6.22
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.83
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(2E,4E,6S,7S,8E)-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?

The IUPAC name of (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(2E,4E,6S,7S,8E)-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 10258978) is (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(2E,4E,6S,7S,8E)-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.

What is the SMILES notation for (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(2E,4E,6S,7S,8E)-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?

The canonical SMILES for (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(2E,4E,6S,7S,8E)-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 is CCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)OC)O2)O[C@H]1/C=C/C(C)=C/C(=O)O.

What is the InChIKey of (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(2E,4E,6S,7S,8E)-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?

The InChIKey is FYVPTZVSNWAOJK-LSJFOBATSA-N. The full InChI is InChI=1S/C37H54O11/c1-7-8-20-36(48-35(44)18-16-32(39)40)22-23-37(47-31(36)15-11-26(3)24-33(41)42)21-19-28(5)30(46-37)14-10-25(2)9-13-29(38)27(4)12-17-34(43)45-6/h9-13,15,17,24,27-31,38H,7-8,14,16,18-23H2,1-6H3,(H,39,40)(H,41,42)/b13-9+,15-11+,17-12+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1.

What are the key properties of (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(2E,4E,6S,7S,8E)-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?

(2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(2E,4E,6S,7S,8E)-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 has a molecular weight of 674.83 g/mol, XLogP of 6.22, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(2E,4E,6S,7S,8E)-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 is sourced from PubChem (CID 10258978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).