(2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-(2-hydroxyethyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid

C26H40O9 — CID 15514916

IUPAC(2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-(2-hydroxyethyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid
SMILESCCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](CCO)O2)O[C@H]1/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C26H40O9/c1-4-5-12-25(35-24(32)9-8-22(28)29)14-15-26(13-10-19(3)20(33-26)11-16-27)34-21(25)7-6-18(2)17-23(30)31/h6-7,17,19-21,27H,4-5,8-16H2,1-3H3,(H,28,29)(H,30,31)/b7-6+,18-17+/t19-,20+,21-,25+,26-/m0/s1
InChIKeyHZICJCRVNRYQAH-RBMWKZKYSA-N
MW496.60 g/mol
LogP3.98
Rot. Bonds12

About (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-(2-hydroxyethyl)-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-(2-hydroxyethyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 15514916) has the molecular formula C26H40O9 and a molecular weight of 496.60 g/mol. Its IUPAC name is (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-(2-hydroxyethyl)-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-(2-hydroxyethyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID15514916
Molecular FormulaC26H40O9
Molecular Weight496.60 g/mol
Exact Mass496.27
IUPAC Name(2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-(2-hydroxyethyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid
SMILESCCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](CCO)O2)O[C@H]1/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C26H40O9/c1-4-5-12-25(35-24(32)9-8-22(28)29)14-15-26(13-10-19(3)20(33-26)11-16-27)34-21(25)7-6-18(2)17-23(30)31/h6-7,17,19-21,27H,4-5,8-16H2,1-3H3,(H,28,29)(H,30,31)/b7-6+,18-17+/t19-,20+,21-,25+,26-/m0/s1
InChIKeyHZICJCRVNRYQAH-RBMWKZKYSA-N
XLogP3.98
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-(2-hydroxyethyl)-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-(2-hydroxyethyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid (CID 15514916) is (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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](CCO)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-(2-hydroxyethyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is HZICJCRVNRYQAH-RBMWKZKYSA-N. The full InChI is InChI=1S/C26H40O9/c1-4-5-12-25(35-24(32)9-8-22(28)29)14-15-26(13-10-19(3)20(33-26)11-16-27)34-21(25)7-6-18(2)17-23(30)31/h6-7,17,19-21,27H,4-5,8-16H2,1-3H3,(H,28,29)(H,30,31)/b7-6+,18-17+/t19-,20+,21-,25+,26-/m0/s1.
What are the key properties of (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-(2-hydroxyethyl)-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-(2-hydroxyethyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 496.60 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 7 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-(2-hydroxyethyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 15514916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).