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

C30H52O14 — CID 95789857

IUPAC[(2R,3R,4R,5R,6S)-5-hydroxy-2-[(2R,3R,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](O)[C@H]2OC(=O)C(C)C)O[C@@H](CO)[C@@H](O)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C30H52O14/c1-6-7-8-9-10-11-12-13-21(34)40-25-24(41-27(37)17(2)3)22(35)19(14-31)39-29(25)44-30(16-33)26(42-28(38)18(4)5)23(36)20(15-32)43-30/h17-20,22-26,29,31-33,35-36H,6-16H2,1-5H3/t19-,20-,22+,23+,24+,25+,26+,29+,30+/m0/s1
InChIKeyHNLDKIWEAVTCKP-FIVDXVCFSA-N
MW636.73 g/mol
LogP0.71
Rot. Bonds18

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

[(2R,3R,4R,5R,6S)-5-hydroxy-2-[(2R,3R,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate (PubChem CID 95789857) has the molecular formula C30H52O14 and a molecular weight of 636.73 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-hydroxy-2-[(2R,3R,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-5-hydroxy-2-[(2R,3R,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
PubChem CID95789857
Molecular FormulaC30H52O14
Molecular Weight636.73 g/mol
Exact Mass636.34
IUPAC Name[(2R,3R,4R,5R,6S)-5-hydroxy-2-[(2R,3R,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](O)[C@H]2OC(=O)C(C)C)O[C@@H](CO)[C@@H](O)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C30H52O14/c1-6-7-8-9-10-11-12-13-21(34)40-25-24(41-27(37)17(2)3)22(35)19(14-31)39-29(25)44-30(16-33)26(42-28(38)18(4)5)23(36)20(15-32)43-30/h17-20,22-26,29,31-33,35-36H,6-16H2,1-5H3/t19-,20-,22+,23+,24+,25+,26+,29+,30+/m0/s1
InChIKeyHNLDKIWEAVTCKP-FIVDXVCFSA-N
XLogP0.71
TPSA207.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 50.71
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 [(2R,3R,4R,5R,6S)-5-hydroxy-2-[(2R,3R,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate 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

[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R,5R)-3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate
CID 162846132
[2-[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
CID 73240850
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate
CID 163047387
[5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate
CID 56671412
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] dodecanoate
CID 126961075
[(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octadecanoate
CID 66787330
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] tridecanoate
CID 66639739
[(2R,3R,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl decanoate
CID 14729633
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-di(octadecanoyloxy)oxan-3-yl] octadecanoate
CID 91884747
[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] tetradecanoate
CID 15019954
[(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate
CID 46872008
[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-di(hexadecanoyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-di(hexadecanoyloxy)-2-(hydroxymethyl)oxan-3-yl] hexadecanoate
CID 139596709

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-hydroxy-2-[(2R,3R,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate?
The IUPAC name of [(2R,3R,4R,5R,6S)-5-hydroxy-2-[(2R,3R,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate (CID 95789857) is [(2R,3R,4R,5R,6S)-5-hydroxy-2-[(2R,3R,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-hydroxy-2-[(2R,3R,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-5-hydroxy-2-[(2R,3R,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate is CCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](O)[C@H]2OC(=O)C(C)C)O[C@@H](CO)[C@@H](O)[C@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3R,4R,5R,6S)-5-hydroxy-2-[(2R,3R,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate?
The InChIKey is HNLDKIWEAVTCKP-FIVDXVCFSA-N. The full InChI is InChI=1S/C30H52O14/c1-6-7-8-9-10-11-12-13-21(34)40-25-24(41-27(37)17(2)3)22(35)19(14-31)39-29(25)44-30(16-33)26(42-28(38)18(4)5)23(36)20(15-32)43-30/h17-20,22-26,29,31-33,35-36H,6-16H2,1-5H3/t19-,20-,22+,23+,24+,25+,26+,29+,30+/m0/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-5-hydroxy-2-[(2R,3R,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate?
[(2R,3R,4R,5R,6S)-5-hydroxy-2-[(2R,3R,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate has a molecular weight of 636.73 g/mol, XLogP of 0.71, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-5-hydroxy-2-[(2R,3R,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate is sourced from PubChem (CID 95789857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).