[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,2-dicyano-1-phenacylsulfanylethenyl)sulfanyloxan-2-yl]methyl acetate

C26H26N2O10S2 — CID 42625962

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,2-dicyano-1-phenacylsulfanylethenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SC(SCC(=O)c2ccccc2)=C(C#N)C#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H26N2O10S2/c1-14(29)34-12-21-22(35-15(2)30)23(36-16(3)31)24(37-17(4)32)25(38-21)40-26(19(10-27)11-28)39-13-20(33)18-8-6-5-7-9-18/h5-9,21-25H,12-13H2,1-4H3/t21-,22+,23+,24-,25+/m1/s1
InChIKeyPBVTYKLCGNWZPJ-MQZWXTIWSA-N
MW590.63 g/mol
LogP2.68
Rot. Bonds11

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,2-dicyano-1-phenacylsulfanylethenyl)sulfanyloxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,2-dicyano-1-phenacylsulfanylethenyl)sulfanyloxan-2-yl]methyl acetate (PubChem CID 42625962) has the molecular formula C26H26N2O10S2 and a molecular weight of 590.63 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,2-dicyano-1-phenacylsulfanylethenyl)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,2-dicyano-1-phenacylsulfanylethenyl)sulfanyloxan-2-yl]methyl acetate
PubChem CID42625962
Molecular FormulaC26H26N2O10S2
Molecular Weight590.63 g/mol
Exact Mass590.10
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,2-dicyano-1-phenacylsulfanylethenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SC(SCC(=O)c2ccccc2)=C(C#N)C#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H26N2O10S2/c1-14(29)34-12-21-22(35-15(2)30)23(36-16(3)31)24(37-17(4)32)25(38-21)40-26(19(10-27)11-28)39-13-20(33)18-8-6-5-7-9-18/h5-9,21-25H,12-13H2,1-4H3/t21-,22+,23+,24-,25+/m1/s1
InChIKeyPBVTYKLCGNWZPJ-MQZWXTIWSA-N
XLogP2.68
TPSA179.08 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-amino-1-anilino-2-cyano-3-sulfanylideneprop-1-enyl]sulfanyloxan-2-yl]methyl acetate
CID 102390182
[(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-phenylmethoxycarbothioylsulfanyloxan-2-yl]methyl acetate
CID 134936581
[3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate
CID 135078393
ethyl (Z)-2-cyano-3-methylsulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate
CID 42626117
[(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
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]oxan-2-yl]methyl acetate
CID 101409118
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylacetic acid
CID 132577465

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,2-dicyano-1-phenacylsulfanylethenyl)sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,2-dicyano-1-phenacylsulfanylethenyl)sulfanyloxan-2-yl]methyl acetate (CID 42625962) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,2-dicyano-1-phenacylsulfanylethenyl)sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,2-dicyano-1-phenacylsulfanylethenyl)sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,2-dicyano-1-phenacylsulfanylethenyl)sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SC(SCC(=O)c2ccccc2)=C(C#N)C#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,2-dicyano-1-phenacylsulfanylethenyl)sulfanyloxan-2-yl]methyl acetate?
The InChIKey is PBVTYKLCGNWZPJ-MQZWXTIWSA-N. The full InChI is InChI=1S/C26H26N2O10S2/c1-14(29)34-12-21-22(35-15(2)30)23(36-16(3)31)24(37-17(4)32)25(38-21)40-26(19(10-27)11-28)39-13-20(33)18-8-6-5-7-9-18/h5-9,21-25H,12-13H2,1-4H3/t21-,22+,23+,24-,25+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,2-dicyano-1-phenacylsulfanylethenyl)sulfanyloxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,2-dicyano-1-phenacylsulfanylethenyl)sulfanyloxan-2-yl]methyl acetate has a molecular weight of 590.63 g/mol, XLogP of 2.68, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,2-dicyano-1-phenacylsulfanylethenyl)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 42625962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).