[(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate

C31H54O14 — CID 91669256

IUPAC[(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate
SMILESCC(C)CCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)C(C)C)[C@H]1O
InChIInChI=1S/C31H54O14/c1-17(2)11-9-7-8-10-12-22(35)42-28-24(37)20(14-32)44-31(28,16-34)45-30-25(38)27(43-29(39)19(5)6)26(21(15-33)40-30)41-23(36)13-18(3)4/h17-21,24-28,30,32-34,37-38H,7-16H2,1-6H3/t20-,21-,24-,25-,26-,27-,28+,30-,31+/m1/s1
InChIKeyQNNIESRRUPMSBP-LLJBAAJASA-N
MW650.76 g/mol
LogP0.96
Rot. Bonds18

About [(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate

[(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate (PubChem CID 91669256) has the molecular formula C31H54O14 and a molecular weight of 650.76 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate
PubChem CID91669256
Molecular FormulaC31H54O14
Molecular Weight650.76 g/mol
Exact Mass650.35
IUPAC Name[(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate
SMILESCC(C)CCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)C(C)C)[C@H]1O
InChIInChI=1S/C31H54O14/c1-17(2)11-9-7-8-10-12-22(35)42-28-24(37)20(14-32)44-31(28,16-34)45-30-25(38)27(43-29(39)19(5)6)26(21(15-33)40-30)41-23(36)13-18(3)4/h17-21,24-28,30,32-34,37-38H,7-16H2,1-6H3/t20-,21-,24-,25-,26-,27-,28+,30-,31+/m1/s1
InChIKeyQNNIESRRUPMSBP-LLJBAAJASA-N
XLogP0.96
TPSA207.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate with MolForge

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Related Compounds

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Sucrose, trilaurate
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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate?
The IUPAC name of [(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate (CID 91669256) is [(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate?
The canonical SMILES for [(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate is CC(C)CCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)C(C)C)[C@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate?
The InChIKey is QNNIESRRUPMSBP-LLJBAAJASA-N. The full InChI is InChI=1S/C31H54O14/c1-17(2)11-9-7-8-10-12-22(35)42-28-24(37)20(14-32)44-31(28,16-34)45-30-25(38)27(43-29(39)19(5)6)26(21(15-33)40-30)41-23(36)13-18(3)4/h17-21,24-28,30,32-34,37-38H,7-16H2,1-6H3/t20-,21-,24-,25-,26-,27-,28+,30-,31+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate?
[(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate has a molecular weight of 650.76 g/mol, XLogP of 0.96, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate is sourced from PubChem (CID 91669256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).