[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(3-methylbutanoyloxy)-3-(2-methylpropanoyloxy)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate

C31H52O15 — CID 91754200

IUPAC[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(3-methylbutanoyloxy)-3-(2-methylpropanoyloxy)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@H]2OC(=O)C(C)C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H52O15/c1-15(2)9-21(34)40-13-20-24(37)28(38)31(14-33,45-20)46-30-27(44-29(39)18(7)8)26(43-23(36)11-17(5)6)25(19(12-32)41-30)42-22(35)10-16(3)4/h15-20,24-28,30,32-33,37-38H,9-14H2,1-8H3/t19-,20-,24-,25-,26+,27-,28+,30-,31+/m1/s1
InChIKeySCRJAVYSDXNSCM-IOENXJSMSA-N
MW664.74 g/mol
LogP0.60
Rot. Bonds16

About [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(3-methylbutanoyloxy)-3-(2-methylpropanoyloxy)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate

[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(3-methylbutanoyloxy)-3-(2-methylpropanoyloxy)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate (PubChem CID 91754200) has the molecular formula C31H52O15 and a molecular weight of 664.74 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(3-methylbutanoyloxy)-3-(2-methylpropanoyloxy)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(3-methylbutanoyloxy)-3-(2-methylpropanoyloxy)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate
PubChem CID91754200
Molecular FormulaC31H52O15
Molecular Weight664.74 g/mol
Exact Mass664.33
IUPAC Name[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(3-methylbutanoyloxy)-3-(2-methylpropanoyloxy)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@H]2OC(=O)C(C)C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H52O15/c1-15(2)9-21(34)40-13-20-24(37)28(38)31(14-33,45-20)46-30-27(44-29(39)18(7)8)26(43-23(36)11-17(5)6)25(19(12-32)41-30)42-22(35)10-16(3)4/h15-20,24-28,30,32-33,37-38H,9-14H2,1-8H3/t19-,20-,24-,25-,26+,27-,28+,30-,31+/m1/s1
InChIKeySCRJAVYSDXNSCM-IOENXJSMSA-N
XLogP0.60
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.74
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(3-methylbutanoyloxy)-3-(2-methylpropanoyloxy)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate with MolForge

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Related Compounds

[(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,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate
CID 23304501
[(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,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)-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
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,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)-3,4,5-triacetyloxy-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 156614214
[(2R,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
CID 118509016
[(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-methylbutanoyloxymethyl)oxan-4-yl] octanoate
CID 100972533
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(3-methylbutanoyloxy)-3-(2-methylpropanoyloxy)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate?
The IUPAC name of [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(3-methylbutanoyloxy)-3-(2-methylpropanoyloxy)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate (CID 91754200) is [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(3-methylbutanoyloxy)-3-(2-methylpropanoyloxy)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(3-methylbutanoyloxy)-3-(2-methylpropanoyloxy)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(3-methylbutanoyloxy)-3-(2-methylpropanoyloxy)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate is CC(C)CC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@H]2OC(=O)C(C)C)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(3-methylbutanoyloxy)-3-(2-methylpropanoyloxy)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate?
The InChIKey is SCRJAVYSDXNSCM-IOENXJSMSA-N. The full InChI is InChI=1S/C31H52O15/c1-15(2)9-21(34)40-13-20-24(37)28(38)31(14-33,45-20)46-30-27(44-29(39)18(7)8)26(43-23(36)11-17(5)6)25(19(12-32)41-30)42-22(35)10-16(3)4/h15-20,24-28,30,32-33,37-38H,9-14H2,1-8H3/t19-,20-,24-,25-,26+,27-,28+,30-,31+/m1/s1.
What are the key properties of [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(3-methylbutanoyloxy)-3-(2-methylpropanoyloxy)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate?
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(3-methylbutanoyloxy)-3-(2-methylpropanoyloxy)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate has a molecular weight of 664.74 g/mol, XLogP of 0.60, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(3-methylbutanoyloxy)-3-(2-methylpropanoyloxy)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 91754200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).