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

C29H44O9 — CID 15514918

IUPAC(2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-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](C/C=C(\C)CO)O2)O[C@H]1/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C29H44O9/c1-5-6-14-28(38-27(35)12-11-25(31)32)16-17-29(37-24(28)10-8-20(2)18-26(33)34)15-13-22(4)23(36-29)9-7-21(3)19-30/h7-8,10,18,22-24,30H,5-6,9,11-17,19H2,1-4H3,(H,31,32)(H,33,34)/b10-8+,20-18+,21-7+/t22-,23+,24-,28+,29-/m0/s1
InChIKeySGULMEZCACRDBT-YKGRXZFWSA-N
MW536.66 g/mol
LogP4.93
Rot. Bonds13

About (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-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-[(E)-4-hydroxy-3-methylbut-2-enyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 15514918) has the molecular formula C29H44O9 and a molecular weight of 536.66 g/mol. Its IUPAC name is (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-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-[(E)-4-hydroxy-3-methylbut-2-enyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID15514918
Molecular FormulaC29H44O9
Molecular Weight536.66 g/mol
Exact Mass536.30
IUPAC Name(2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-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](C/C=C(\C)CO)O2)O[C@H]1/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C29H44O9/c1-5-6-14-28(38-27(35)12-11-25(31)32)16-17-29(37-24(28)10-8-20(2)18-26(33)34)15-13-22(4)23(36-29)9-7-21(3)19-30/h7-8,10,18,22-24,30H,5-6,9,11-17,19H2,1-4H3,(H,31,32)(H,33,34)/b10-8+,20-18+,21-7+/t22-,23+,24-,28+,29-/m0/s1
InChIKeySGULMEZCACRDBT-YKGRXZFWSA-N
XLogP4.93
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[(E)-4-hydroxy-3-methylbut-2-enyl]-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-[(E)-4-hydroxy-3-methylbut-2-enyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid (CID 15514918) is (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-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-[(E)-4-hydroxy-3-methylbut-2-enyl]-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-[(E)-4-hydroxy-3-methylbut-2-enyl]-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)CO)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-[(E)-4-hydroxy-3-methylbut-2-enyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is SGULMEZCACRDBT-YKGRXZFWSA-N. The full InChI is InChI=1S/C29H44O9/c1-5-6-14-28(38-27(35)12-11-25(31)32)16-17-29(37-24(28)10-8-20(2)18-26(33)34)15-13-22(4)23(36-29)9-7-21(3)19-30/h7-8,10,18,22-24,30H,5-6,9,11-17,19H2,1-4H3,(H,31,32)(H,33,34)/b10-8+,20-18+,21-7+/t22-,23+,24-,28+,29-/m0/s1.
What are the key properties of (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-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-[(E)-4-hydroxy-3-methylbut-2-enyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 536.66 g/mol, XLogP of 4.93, 13 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-[(E)-4-hydroxy-3-methylbut-2-enyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 15514918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).