9-[(E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid

C26H42O9 — CID 134820089

IUPAC9-[(E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
SMILESC/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@](O)(C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)C1=O
InChIInChI=1S/C26H42O9/c1-18(16-23(30)34-14-9-7-5-4-6-8-12-22(28)29)15-21-24(31)25(32)26(33,17-35-21)13-10-11-19(2)20(3)27/h10-11,16,19-21,25,27,32-33H,4-9,12-15,17H2,1-3H3,(H,28,29)/b11-10+,18-16+/t19-,20+,21+,25+,26-/m1/s1
InChIKeyGORQBTCDLGULNV-YOESYUKXSA-N
MW498.61 g/mol
LogP2.70
Rot. Bonds16

About 9-[(E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid

9-[(E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid (PubChem CID 134820089) has the molecular formula C26H42O9 and a molecular weight of 498.61 g/mol. Its IUPAC name is 9-[(E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid.

Molecular Properties

Compound Name9-[(E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
PubChem CID134820089
Molecular FormulaC26H42O9
Molecular Weight498.61 g/mol
Exact Mass498.28
IUPAC Name9-[(E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
SMILESC/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@](O)(C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)C1=O
InChIInChI=1S/C26H42O9/c1-18(16-23(30)34-14-9-7-5-4-6-8-12-22(28)29)15-21-24(31)25(32)26(33,17-35-21)13-10-11-19(2)20(3)27/h10-11,16,19-21,25,27,32-33H,4-9,12-15,17H2,1-3H3,(H,28,29)/b11-10+,18-16+/t19-,20+,21+,25+,26-/m1/s1
InChIKeyGORQBTCDLGULNV-YOESYUKXSA-N
XLogP2.70
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?
The IUPAC name of 9-[(E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid (CID 134820089) is 9-[(E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid.
What is the SMILES notation for 9-[(E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?
The canonical SMILES for 9-[(E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid is C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@](O)(C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)C1=O.
What is the InChIKey of 9-[(E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?
The InChIKey is GORQBTCDLGULNV-YOESYUKXSA-N. The full InChI is InChI=1S/C26H42O9/c1-18(16-23(30)34-14-9-7-5-4-6-8-12-22(28)29)15-21-24(31)25(32)26(33,17-35-21)13-10-11-19(2)20(3)27/h10-11,16,19-21,25,27,32-33H,4-9,12-15,17H2,1-3H3,(H,28,29)/b11-10+,18-16+/t19-,20+,21+,25+,26-/m1/s1.
What are the key properties of 9-[(E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?
9-[(E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid has a molecular weight of 498.61 g/mol, XLogP of 2.70, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid is sourced from PubChem (CID 134820089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).