[(2R,3S,4S,5R,6S)-4-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4R,5R,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4,5-dihydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C33H50O13S — CID 10532630

IUPAC[(2R,3S,4S,5R,6S)-4-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4R,5R,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4,5-dihydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Sc3ccccc3)O[C@@H]2COC(=O)C(C)(C)C)[C@H](O)[C@@H](OC(=O)C(C)(C)C)[C@H]1O
InChIInChI=1S/C33H50O13S/c1-31(2,3)28(38)41-15-18-20(34)25(46-30(40)33(7,8)9)23(37)26(43-18)45-24-19(16-42-29(39)32(4,5)6)44-27(22(36)21(24)35)47-17-13-11-10-12-14-17/h10-14,18-27,34-37H,15-16H2,1-9H3/t18-,19-,20+,21-,22-,23-,24-,25+,26+,27+/m1/s1
InChIKeyYYBGNEQLSVVAJX-SWGGFTBUSA-N
MW686.82 g/mol
LogP2.19
Rot. Bonds9

About [(2R,3S,4S,5R,6S)-4-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4R,5R,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4,5-dihydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6S)-4-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4R,5R,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4,5-dihydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10532630) has the molecular formula C33H50O13S and a molecular weight of 686.82 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4R,5R,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4,5-dihydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-4-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4R,5R,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4,5-dihydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID10532630
Molecular FormulaC33H50O13S
Molecular Weight686.82 g/mol
Exact Mass686.30
IUPAC Name[(2R,3S,4S,5R,6S)-4-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4R,5R,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4,5-dihydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Sc3ccccc3)O[C@@H]2COC(=O)C(C)(C)C)[C@H](O)[C@@H](OC(=O)C(C)(C)C)[C@H]1O
InChIInChI=1S/C33H50O13S/c1-31(2,3)28(38)41-15-18-20(34)25(46-30(40)33(7,8)9)23(37)26(43-18)45-24-19(16-42-29(39)32(4,5)6)44-27(22(36)21(24)35)47-17-13-11-10-12-14-17/h10-14,18-27,34-37H,15-16H2,1-9H3/t18-,19-,20+,21-,22-,23-,24-,25+,26+,27+/m1/s1
InChIKeyYYBGNEQLSVVAJX-SWGGFTBUSA-N
XLogP2.19
TPSA187.51 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-4-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4R,5R,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4,5-dihydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4R,5R,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4,5-dihydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-4-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4R,5R,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4,5-dihydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 10532630) is [(2R,3S,4S,5R,6S)-4-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4R,5R,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4,5-dihydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-4-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4R,5R,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4,5-dihydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-4-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4R,5R,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4,5-dihydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Sc3ccccc3)O[C@@H]2COC(=O)C(C)(C)C)[C@H](O)[C@@H](OC(=O)C(C)(C)C)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-4-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4R,5R,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4,5-dihydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YYBGNEQLSVVAJX-SWGGFTBUSA-N. The full InChI is InChI=1S/C33H50O13S/c1-31(2,3)28(38)41-15-18-20(34)25(46-30(40)33(7,8)9)23(37)26(43-18)45-24-19(16-42-29(39)32(4,5)6)44-27(22(36)21(24)35)47-17-13-11-10-12-14-17/h10-14,18-27,34-37H,15-16H2,1-9H3/t18-,19-,20+,21-,22-,23-,24-,25+,26+,27+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-4-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4R,5R,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4,5-dihydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6S)-4-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4R,5R,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4,5-dihydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 686.82 g/mol, XLogP of 2.19, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-4-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4R,5R,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4,5-dihydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10532630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).