[(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate

C25H27F3O10S2 — CID 10507922

IUPAC[(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
SMILESCOc1ccc(CO[C@H]2[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H](Sc3ccccc3)[C@H]2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H27F3O10S2/c1-15(29)34-14-20-21(36-16(2)30)22(35-13-17-9-11-18(33-3)12-10-17)23(38-40(31,32)25(26,27)28)24(37-20)39-19-7-5-4-6-8-19/h4-12,20-24H,13-14H2,1-3H3/t20-,21-,22+,23+,24+/m1/s1
InChIKeyPDEHJPLJKMCBLO-DJCPXJLLSA-N
MW608.61 g/mol
LogP3.83
Rot. Bonds11

About [(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate (PubChem CID 10507922) has the molecular formula C25H27F3O10S2 and a molecular weight of 608.61 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
PubChem CID10507922
Molecular FormulaC25H27F3O10S2
Molecular Weight608.61 g/mol
Exact Mass608.10
IUPAC Name[(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
SMILESCOc1ccc(CO[C@H]2[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H](Sc3ccccc3)[C@H]2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H27F3O10S2/c1-15(29)34-14-20-21(36-16(2)30)22(35-13-17-9-11-18(33-3)12-10-17)23(38-40(31,32)25(26,27)28)24(37-20)39-19-7-5-4-6-8-19/h4-12,20-24H,13-14H2,1-3H3/t20-,21-,22+,23+,24+/m1/s1
InChIKeyPDEHJPLJKMCBLO-DJCPXJLLSA-N
XLogP3.83
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.61
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 25194068
[(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 11193322
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
[(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102454378
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate (CID 10507922) is [(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate is COc1ccc(CO[C@H]2[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H](Sc3ccccc3)[C@H]2OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate?
The InChIKey is PDEHJPLJKMCBLO-DJCPXJLLSA-N. The full InChI is InChI=1S/C25H27F3O10S2/c1-15(29)34-14-20-21(36-16(2)30)22(35-13-17-9-11-18(33-3)12-10-17)23(38-40(31,32)25(26,27)28)24(37-20)39-19-7-5-4-6-8-19/h4-12,20-24H,13-14H2,1-3H3/t20-,21-,22+,23+,24+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate has a molecular weight of 608.61 g/mol, XLogP of 3.83, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10507922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).