[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate

C35H60O15 — CID 100972533

IUPAC[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(C)CC)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](COC(=O)C(C)CC)[C@H]1OC(=O)C(C)CC
InChIInChI=1S/C35H60O15/c1-8-12-13-14-15-16-25(38)46-28-27(47-32(42)21(6)10-3)24(18-44-31(41)20(5)9-2)45-34(29(28)48-33(43)22(7)11-4)50-35(19-37)30(40)26(39)23(17-36)49-35/h20-24,26-30,34,36-37,39-40H,8-19H2,1-7H3/t20?,21?,22?,23-,24-,26-,27-,28+,29-,30+,34-,35+/m1/s1
InChIKeyFHRBTEWHQTUUPP-WFPWECRHSA-N
MW720.85 g/mol
LogP2.31
Rot. Bonds21

About [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate

[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate (PubChem CID 100972533) has the molecular formula C35H60O15 and a molecular weight of 720.85 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate
PubChem CID100972533
Molecular FormulaC35H60O15
Molecular Weight720.85 g/mol
Exact Mass720.39
IUPAC Name[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(C)CC)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](COC(=O)C(C)CC)[C@H]1OC(=O)C(C)CC
InChIInChI=1S/C35H60O15/c1-8-12-13-14-15-16-25(38)46-28-27(47-32(42)21(6)10-3)24(18-44-31(41)20(5)9-2)45-34(29(28)48-33(43)22(7)11-4)50-35(19-37)30(40)26(39)23(17-36)49-35/h20-24,26-30,34,36-37,39-40H,8-19H2,1-7H3/t20?,21?,22?,23-,24-,26-,27-,28+,29-,30+,34-,35+/m1/s1
InChIKeyFHRBTEWHQTUUPP-WFPWECRHSA-N
XLogP2.31
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.85
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] heptanoate
CID 163102929
[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-4-yl] 6-methylheptanoate
CID 91754405
[(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,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 5-methylhexanoate
CID 131841525
[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 4-methylpentanoate
CID 131841552
[(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,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
3-[[(2S,3S,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-bis(2-methylbutanoyloxy)-4-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-3-oxopropanoic acid
CID 91754409
[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-5-(2-methylbutanoyloxy)-3-(3-methylpentanoyloxy)oxan-4-yl] 3-methylpentanoate
CID 146037402
[(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
[(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate
CID 71751287
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate (CID 100972533) is [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate is CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(C)CC)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](COC(=O)C(C)CC)[C@H]1OC(=O)C(C)CC.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate?
The InChIKey is FHRBTEWHQTUUPP-WFPWECRHSA-N. The full InChI is InChI=1S/C35H60O15/c1-8-12-13-14-15-16-25(38)46-28-27(47-32(42)21(6)10-3)24(18-44-31(41)20(5)9-2)45-34(29(28)48-33(43)22(7)11-4)50-35(19-37)30(40)26(39)23(17-36)49-35/h20-24,26-30,34,36-37,39-40H,8-19H2,1-7H3/t20?,21?,22?,23-,24-,26-,27-,28+,29-,30+,34-,35+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate?
[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate has a molecular weight of 720.85 g/mol, XLogP of 2.31, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate is sourced from PubChem (CID 100972533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).