6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate

C26H36O15S — CID 160853266

IUPAC6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(Sc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.OCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C20H24O9S.C6H12O6/c1-11(21)25-10-16-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(29-16)30-15-8-6-5-7-9-15;7-1-2-3(8)4(9)5(10)6(11)12-2/h5-9,16-20H,10H2,1-4H3;2-11H,1H2
InChIKeySJNRTLDPBDGFHF-UHFFFAOYSA-N
MW620.63 g/mol
LogP-1.36
Rot. Bonds8

About 6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate

6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate (PubChem CID 160853266) has the molecular formula C26H36O15S and a molecular weight of 620.63 g/mol. Its IUPAC name is 6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate
PubChem CID160853266
Molecular FormulaC26H36O15S
Molecular Weight620.63 g/mol
Exact Mass620.18
IUPAC Name6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(Sc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.OCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C20H24O9S.C6H12O6/c1-11(21)25-10-16-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(29-16)30-15-8-6-5-7-9-15;7-1-2-3(8)4(9)5(10)6(11)12-2/h5-9,16-20H,10H2,1-4H3;2-11H,1H2
InChIKeySJNRTLDPBDGFHF-UHFFFAOYSA-N
XLogP-1.36
TPSA224.81 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.63
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-bromophenyl)sulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 44409162
(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135034424
[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate
CID 11437587
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 2728905
Phenyl 4-O-beta-D-galactopyranosyl-1-thio-beta-D-glucopyranoside
CID 10928206
Phenyl 2,3,4,6-Tetra-O-acetyl-1-thio-|A-D-mannopyranoside
CID 10993883
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11247665
[(3R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 121233835

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate?
The IUPAC name of 6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate (CID 160853266) is 6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate.
What is the SMILES notation for 6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate?
The canonical SMILES for 6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate is CC(=O)OCC1OC(Sc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.OCC1OC(O)C(O)C(O)C1O.
What is the InChIKey of 6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate?
The InChIKey is SJNRTLDPBDGFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O9S.C6H12O6/c1-11(21)25-10-16-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(29-16)30-15-8-6-5-7-9-15;7-1-2-3(8)4(9)5(10)6(11)12-2/h5-9,16-20H,10H2,1-4H3;2-11H,1H2.
What are the key properties of 6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate?
6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate has a molecular weight of 620.63 g/mol, XLogP of -1.36, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate is sourced from PubChem (CID 160853266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).