[(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] acetate

C24H32O11S — CID 146169996

IUPAC[(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@@H](OC(C)=O)C(C)O[C@H]1OC1C(O)[C@H](Sc2ccccc2)OC(C)[C@@H]1O
InChIInChI=1S/C24H32O11S/c1-11-17(28)20(18(29)24(31-11)36-16-9-7-6-8-10-16)35-23-22(34-15(5)27)21(33-14(4)26)19(12(2)30-23)32-13(3)25/h6-12,17-24,28-29H,1-5H3/t11?,12?,17-,18?,19-,20?,21?,22?,23-,24-/m0/s1
InChIKeyCQPWWNXHKVGKMR-RUSGZWCZSA-N
MW528.58 g/mol
LogP1.17
Rot. Bonds7

About [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] acetate

[(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] acetate (PubChem CID 146169996) has the molecular formula C24H32O11S and a molecular weight of 528.58 g/mol. Its IUPAC name is [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] acetate
PubChem CID146169996
Molecular FormulaC24H32O11S
Molecular Weight528.58 g/mol
Exact Mass528.17
IUPAC Name[(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@@H](OC(C)=O)C(C)O[C@H]1OC1C(O)[C@H](Sc2ccccc2)OC(C)[C@@H]1O
InChIInChI=1S/C24H32O11S/c1-11-17(28)20(18(29)24(31-11)36-16-9-7-6-8-10-16)35-23-22(34-15(5)27)21(33-14(4)26)19(12(2)30-23)32-13(3)25/h6-12,17-24,28-29H,1-5H3/t11?,12?,17-,18?,19-,20?,21?,22?,23-,24-/m0/s1
InChIKeyCQPWWNXHKVGKMR-RUSGZWCZSA-N
XLogP1.17
TPSA147.05 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
2-Methyl-6-[[3,4,5-trihydroxy-6-(3-phenylpropylsulfanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 44375310
[(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
(3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol
CID 138966336
(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

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] acetate (CID 146169996) is [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@@H](OC(C)=O)C(C)O[C@H]1OC1C(O)[C@H](Sc2ccccc2)OC(C)[C@@H]1O.
What is the InChIKey of [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] acetate?
The InChIKey is CQPWWNXHKVGKMR-RUSGZWCZSA-N. The full InChI is InChI=1S/C24H32O11S/c1-11-17(28)20(18(29)24(31-11)36-16-9-7-6-8-10-16)35-23-22(34-15(5)27)21(33-14(4)26)19(12(2)30-23)32-13(3)25/h6-12,17-24,28-29H,1-5H3/t11?,12?,17-,18?,19-,20?,21?,22?,23-,24-/m0/s1.
What are the key properties of [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] acetate?
[(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] acetate has a molecular weight of 528.58 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 146169996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).