[(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate

C40H64O18 — CID 10328139

IUPAC[(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C40H64O18/c1-17(2)32(41)49-15-25-27(54-34(43)19(5)6)29(56-36(45)21(9)10)31(58-38(47)23(13)14)40(52-25)50-16-24-26(53-33(42)18(3)4)28(55-35(44)20(7)8)30(39(48)51-24)57-37(46)22(11)12/h17-31,39-40,48H,15-16H2,1-14H3/t24-,25-,26-,27+,28+,29+,30-,31-,39+,40+/m1/s1
InChIKeyXDOFSSGFSXLUIX-QFDCGPSDSA-N
MW832.93 g/mol
LogP3.05
Rot. Bonds18

About [(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate

[(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate (PubChem CID 10328139) has the molecular formula C40H64O18 and a molecular weight of 832.93 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate
PubChem CID10328139
Molecular FormulaC40H64O18
Molecular Weight832.93 g/mol
Exact Mass832.41
IUPAC Name[(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C40H64O18/c1-17(2)32(41)49-15-25-27(54-34(43)19(5)6)29(56-36(45)21(9)10)31(58-38(47)23(13)14)40(52-25)50-16-24-26(53-33(42)18(3)4)28(55-35(44)20(7)8)30(39(48)51-24)57-37(46)22(11)12/h17-31,39-40,48H,15-16H2,1-14H3/t24-,25-,26-,27+,28+,29+,30-,31-,39+,40+/m1/s1
InChIKeyXDOFSSGFSXLUIX-QFDCGPSDSA-N
XLogP3.05
TPSA232.02 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.93
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 100956185
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 101009628
[(3R,5S,6S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2R,4S,5R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate
CID 121354415
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5S)-3-acetyloxy-5,6-dihydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 71312877
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 24745387
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 162998935
[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 99647589
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate
CID 91858455
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10416815
[(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 118561907
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate (CID 10328139) is [(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate?
The InChIKey is XDOFSSGFSXLUIX-QFDCGPSDSA-N. The full InChI is InChI=1S/C40H64O18/c1-17(2)32(41)49-15-25-27(54-34(43)19(5)6)29(56-36(45)21(9)10)31(58-38(47)23(13)14)40(52-25)50-16-24-26(53-33(42)18(3)4)28(55-35(44)20(7)8)30(39(48)51-24)57-37(46)22(11)12/h17-31,39-40,48H,15-16H2,1-14H3/t24-,25-,26-,27+,28+,29+,30-,31-,39+,40+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate?
[(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate has a molecular weight of 832.93 g/mol, XLogP of 3.05, 18 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 10328139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).