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

C24H26O9S — CID 101426079

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H26O9S/c1-13(25)29-12-20-21(30-14(2)26)22(31-15(3)27)23(32-16(4)28)24(33-20)34-19-10-9-17-7-5-6-8-18(17)11-19/h5-11,20-24H,12H2,1-4H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyATJSIKOSXMUARL-SJSRKZJXSA-N
MW490.53 g/mol
LogP3.02
Rot. Bonds7

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate (PubChem CID 101426079) has the molecular formula C24H26O9S and a molecular weight of 490.53 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
PubChem CID101426079
Molecular FormulaC24H26O9S
Molecular Weight490.53 g/mol
Exact Mass490.13
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H26O9S/c1-13(25)29-12-20-21(30-14(2)26)22(31-15(3)27)23(32-16(4)28)24(33-20)34-19-10-9-17-7-5-6-8-18(17)11-19/h5-11,20-24H,12H2,1-4H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyATJSIKOSXMUARL-SJSRKZJXSA-N
XLogP3.02
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 102265910
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-naphthalen-2-ylsulfanyl-4-(3-phenylprop-2-ynoxy)oxan-2-yl]methyl acetate
CID 72701811
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxyphenyl)sulfanyloxan-2-yl]methyl acetate
CID 70254649
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-aminophenyl)sulfanyloxan-2-yl]methyl acetate
CID 13219105
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-chlorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124837344
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 102151354
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135018146
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 99694840
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate
CID 14260676

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate (CID 101426079) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is ATJSIKOSXMUARL-SJSRKZJXSA-N. The full InChI is InChI=1S/C24H26O9S/c1-13(25)29-12-20-21(30-14(2)26)22(31-15(3)27)23(32-16(4)28)24(33-20)34-19-10-9-17-7-5-6-8-18(17)11-19/h5-11,20-24H,12H2,1-4H3/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 490.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 101426079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).