12-[(2S,3R,4R,5R,6S)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid

C36H64O10 — CID 57165051

IUPAC12-[(2S,3R,4R,5R,6S)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid
SMILESCCCCCCCC=CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1CCCCCCCC(O)CC(=O)C(C(=O)O)C(O)CCCCCCC
InChIInChI=1S/C36H64O10/c1-4-6-8-10-11-16-20-24-31(40)46-35-30(45-26(3)33(41)34(35)42)23-19-15-12-14-17-21-27(37)25-29(39)32(36(43)44)28(38)22-18-13-9-7-5-2/h20,24,26-28,30,32-35,37-38,41-42H,4-19,21-23,25H2,1-3H3,(H,43,44)/t26-,27?,28?,30-,32?,33-,34+,35-/m0/s1
InChIKeyLYUQKNJFVJVKQF-PAVVGEBASA-N
MW656.90 g/mol
LogP5.80
Rot. Bonds27

About 12-[(2S,3R,4R,5R,6S)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid

12-[(2S,3R,4R,5R,6S)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid (PubChem CID 57165051) has the molecular formula C36H64O10 and a molecular weight of 656.90 g/mol. Its IUPAC name is 12-[(2S,3R,4R,5R,6S)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid.

Molecular Properties

Compound Name12-[(2S,3R,4R,5R,6S)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid
PubChem CID57165051
Molecular FormulaC36H64O10
Molecular Weight656.90 g/mol
Exact Mass656.45
IUPAC Name12-[(2S,3R,4R,5R,6S)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid
SMILESCCCCCCCC=CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1CCCCCCCC(O)CC(=O)C(C(=O)O)C(O)CCCCCCC
InChIInChI=1S/C36H64O10/c1-4-6-8-10-11-16-20-24-31(40)46-35-30(45-26(3)33(41)34(35)42)23-19-15-12-14-17-21-27(37)25-29(39)32(36(43)44)28(38)22-18-13-9-7-5-2/h20,24,26-28,30,32-35,37-38,41-42H,4-19,21-23,25H2,1-3H3,(H,43,44)/t26-,27?,28?,30-,32?,33-,34+,35-/m0/s1
InChIKeyLYUQKNJFVJVKQF-PAVVGEBASA-N
XLogP5.80
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.90
LogP ≤ 55.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 12-[(2S,3R,4R,5R,6S)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid with MolForge

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Related Compounds

12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid
CID 54337053
5-hydroxy-2-(1-hydroxydodecyl)-3-oxo-16-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexadecanoic acid
CID 118541446
5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid
CID 71143707
5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid
CID 67441744
5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid
CID 90816302
5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-4,12-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid
CID 22844827
13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid
CID 87776221
12,13-dihydroxyoctadec-2-enoic acid
CID 71343147
14-hydroxyicos-2-enoic acid
CID 54225996
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
(E)-9,12,13-trihydroxyoctadec-2-enoic acid
CID 87252445
[3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
CID 165216349

Frequently Asked Questions

What is the IUPAC name of 12-[(2S,3R,4R,5R,6S)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid?
The IUPAC name of 12-[(2S,3R,4R,5R,6S)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid (CID 57165051) is 12-[(2S,3R,4R,5R,6S)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid.
What is the SMILES notation for 12-[(2S,3R,4R,5R,6S)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid?
The canonical SMILES for 12-[(2S,3R,4R,5R,6S)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid is CCCCCCCC=CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1CCCCCCCC(O)CC(=O)C(C(=O)O)C(O)CCCCCCC.
What is the InChIKey of 12-[(2S,3R,4R,5R,6S)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid?
The InChIKey is LYUQKNJFVJVKQF-PAVVGEBASA-N. The full InChI is InChI=1S/C36H64O10/c1-4-6-8-10-11-16-20-24-31(40)46-35-30(45-26(3)33(41)34(35)42)23-19-15-12-14-17-21-27(37)25-29(39)32(36(43)44)28(38)22-18-13-9-7-5-2/h20,24,26-28,30,32-35,37-38,41-42H,4-19,21-23,25H2,1-3H3,(H,43,44)/t26-,27?,28?,30-,32?,33-,34+,35-/m0/s1.
What are the key properties of 12-[(2S,3R,4R,5R,6S)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid?
12-[(2S,3R,4R,5R,6S)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid has a molecular weight of 656.90 g/mol, XLogP of 5.80, 27 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2S,3R,4R,5R,6S)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid is sourced from PubChem (CID 57165051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).