[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate

C36H42O17S — CID 72701409

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Sc3ccc4ccccc4c3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C36H42O17S/c1-17(37)44-15-27-29(46-18(2)38)31(48-20(4)40)33(50-22(6)42)35(52-27)45-16-28-30(47-19(3)39)32(49-21(5)41)34(51-23(7)43)36(53-28)54-26-13-12-24-10-8-9-11-25(24)14-26/h8-14,27-36H,15-16H2,1-7H3/t27-,28-,29+,30-,31+,32+,33-,34-,35-,36+/m1/s1
InChIKeyAEWBMQFUHXOFGT-XGGIYNTRSA-N
MW778.78 g/mol
LogP2.55
Rot. Bonds13

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 72701409) has the molecular formula C36H42O17S and a molecular weight of 778.78 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate
PubChem CID72701409
Molecular FormulaC36H42O17S
Molecular Weight778.78 g/mol
Exact Mass778.21
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Sc3ccc4ccccc4c3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C36H42O17S/c1-17(37)44-15-27-29(46-18(2)38)31(48-20(4)40)33(50-22(6)42)35(52-27)45-16-28-30(47-19(3)39)32(49-21(5)41)34(51-23(7)43)36(53-28)54-26-13-12-24-10-8-9-11-25(24)14-26/h8-14,27-36H,15-16H2,1-7H3/t27-,28-,29+,30-,31+,32+,33-,34-,35-,36+/m1/s1
InChIKeyAEWBMQFUHXOFGT-XGGIYNTRSA-N
XLogP2.55
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.78
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate (CID 72701409) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Sc3ccc4ccccc4c3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate?
The InChIKey is AEWBMQFUHXOFGT-XGGIYNTRSA-N. The full InChI is InChI=1S/C36H42O17S/c1-17(37)44-15-27-29(46-18(2)38)31(48-20(4)40)33(50-22(6)42)35(52-27)45-16-28-30(47-19(3)39)32(49-21(5)41)34(51-23(7)43)36(53-28)54-26-13-12-24-10-8-9-11-25(24)14-26/h8-14,27-36H,15-16H2,1-7H3/t27-,28-,29+,30-,31+,32+,33-,34-,35-,36+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 778.78 g/mol, XLogP of 2.55, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 72701409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).