[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate

C28H36O14S — CID 102177737

IUPAC[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@@H](OC[C@H]2O[C@@H](Sc3ccccc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H36O14S/c1-13-22(37-14(2)29)24(39-16(4)31)25(40-17(5)32)27(36-13)35-12-20-21(34)23(38-15(3)30)26(41-18(6)33)28(42-20)43-19-10-8-7-9-11-19/h7-11,13,20-28,34H,12H2,1-6H3/t13-,20-,21-,22+,23+,24+,25-,26-,27-,28+/m1/s1
InChIKeyLGPDPGZAQXWSDJ-NHGICXJUSA-N
MW628.65 g/mol
LogP1.28
Rot. Bonds10

About [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate

[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate (PubChem CID 102177737) has the molecular formula C28H36O14S and a molecular weight of 628.65 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
PubChem CID102177737
Molecular FormulaC28H36O14S
Molecular Weight628.65 g/mol
Exact Mass628.18
IUPAC Name[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@@H](OC[C@H]2O[C@@H](Sc3ccccc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H36O14S/c1-13-22(37-14(2)29)24(39-16(4)31)25(40-17(5)32)27(36-13)35-12-20-21(34)23(38-15(3)30)26(41-18(6)33)28(42-20)43-19-10-8-7-9-11-19/h7-11,13,20-28,34H,12H2,1-6H3/t13-,20-,21-,22+,23+,24+,25-,26-,27-,28+/m1/s1
InChIKeyLGPDPGZAQXWSDJ-NHGICXJUSA-N
XLogP1.28
TPSA179.42 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
CID 102177734
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 134937432
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(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
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(2R,3R,4S,5R,6R)-5-acetyloxy-2-ethyl-3-methyl-6-phenylsulfanyloxan-4-yl] acetate
CID 164980807
[(2R,3S,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-phenylsulfanyloxan-4-yl] acetate
CID 158068567
[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 163587991

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate (CID 102177737) is [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@@H](OC[C@H]2O[C@@H](Sc3ccccc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate?
The InChIKey is LGPDPGZAQXWSDJ-NHGICXJUSA-N. The full InChI is InChI=1S/C28H36O14S/c1-13-22(37-14(2)29)24(39-16(4)31)25(40-17(5)32)27(36-13)35-12-20-21(34)23(38-15(3)30)26(41-18(6)33)28(42-20)43-19-10-8-7-9-11-19/h7-11,13,20-28,34H,12H2,1-6H3/t13-,20-,21-,22+,23+,24+,25-,26-,27-,28+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate?
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate has a molecular weight of 628.65 g/mol, XLogP of 1.28, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 102177737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).