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

C26H44O8 — CID 13292875

IUPAC9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
SMILESC/C(=C\C(=O)OCCCCCCCCC(=O)O)CC1OCC(C/C=C/C(C)C(C)O)C(O)C1O
InChIInChI=1S/C26H44O8/c1-18(16-24(30)33-14-9-7-5-4-6-8-13-23(28)29)15-22-26(32)25(31)21(17-34-22)12-10-11-19(2)20(3)27/h10-11,16,19-22,25-27,31-32H,4-9,12-15,17H2,1-3H3,(H,28,29)/b11-10+,18-16+
InChIKeyKKMHFUKZHJOMJL-UKRGKPDNSA-N
MW484.63 g/mol
LogP3.38
Rot. Bonds16

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

9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid (PubChem CID 13292875) has the molecular formula C26H44O8 and a molecular weight of 484.63 g/mol. Its IUPAC name is 9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid.

Molecular Properties

Compound Name9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
PubChem CID13292875
Molecular FormulaC26H44O8
Molecular Weight484.63 g/mol
Exact Mass484.30
IUPAC Name9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
SMILESC/C(=C\C(=O)OCCCCCCCCC(=O)O)CC1OCC(C/C=C/C(C)C(C)O)C(O)C1O
InChIInChI=1S/C26H44O8/c1-18(16-24(30)33-14-9-7-5-4-6-8-13-23(28)29)15-22-26(32)25(31)21(17-34-22)12-10-11-19(2)20(3)27/h10-11,16,19-22,25-27,31-32H,4-9,12-15,17H2,1-3H3,(H,28,29)/b11-10+,18-16+
InChIKeyKKMHFUKZHJOMJL-UKRGKPDNSA-N
XLogP3.38
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

Analyze 9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid
CID 13035162
9-[(E)-4-[(2S,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 130277704
9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 135391012
9-[(E)-4-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[[(2S,3R)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 129009896
9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxy-5-[[(2R,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 16760209
CID 131844913
CID 131844913
potassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 169442673
(8-amino-8-oxooctyl) (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
CID 56833782
9-[4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynon-4-enoic acid
CID 171148501
9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2R,3S)-3-sulfooxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 170454880
methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 73176991
CID 131866370
CID 131866370

Frequently Asked Questions

What is the IUPAC name of 9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?
The IUPAC name of 9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid (CID 13292875) is 9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid.
What is the SMILES notation for 9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?
The canonical SMILES for 9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid is C/C(=C\C(=O)OCCCCCCCCC(=O)O)CC1OCC(C/C=C/C(C)C(C)O)C(O)C1O.
What is the InChIKey of 9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?
The InChIKey is KKMHFUKZHJOMJL-UKRGKPDNSA-N. The full InChI is InChI=1S/C26H44O8/c1-18(16-24(30)33-14-9-7-5-4-6-8-13-23(28)29)15-22-26(32)25(31)21(17-34-22)12-10-11-19(2)20(3)27/h10-11,16,19-22,25-27,31-32H,4-9,12-15,17H2,1-3H3,(H,28,29)/b11-10+,18-16+.
What are the key properties of 9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?
9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid has a molecular weight of 484.63 g/mol, XLogP of 3.38, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid is sourced from PubChem (CID 13292875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).