propan-2-yl (2S,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxane-2-carboxylate

C25H30O7S2 — CID 11713150

IUPACpropan-2-yl (2S,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxane-2-carboxylate
SMILESCC(=O)O[C@@H]1C[C@@H](C(=O)OC(C)C)O[C@@H]([C@@H](O)C(Sc2ccccc2)Sc2ccccc2)[C@@H]1O
InChIInChI=1S/C25H30O7S2/c1-15(2)30-24(29)20-14-19(31-16(3)26)21(27)23(32-20)22(28)25(33-17-10-6-4-7-11-17)34-18-12-8-5-9-13-18/h4-13,15,19-23,25,27-28H,14H2,1-3H3/t19-,20+,21-,22-,23-/m1/s1
InChIKeyFPAFYBIISRAFQL-PFDCGNQRSA-N
MW506.64 g/mol
LogP3.66
Rot. Bonds9

About propan-2-yl (2S,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxane-2-carboxylate

propan-2-yl (2S,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxane-2-carboxylate (PubChem CID 11713150) has the molecular formula C25H30O7S2 and a molecular weight of 506.64 g/mol. Its IUPAC name is propan-2-yl (2S,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxane-2-carboxylate
PubChem CID11713150
Molecular FormulaC25H30O7S2
Molecular Weight506.64 g/mol
Exact Mass506.14
IUPAC Namepropan-2-yl (2S,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxane-2-carboxylate
SMILESCC(=O)O[C@@H]1C[C@@H](C(=O)OC(C)C)O[C@@H]([C@@H](O)C(Sc2ccccc2)Sc2ccccc2)[C@@H]1O
InChIInChI=1S/C25H30O7S2/c1-15(2)30-24(29)20-14-19(31-16(3)26)21(27)23(32-20)22(28)25(33-17-10-6-4-7-11-17)34-18-12-8-5-9-13-18/h4-13,15,19-23,25,27-28H,14H2,1-3H3/t19-,20+,21-,22-,23-/m1/s1
InChIKeyFPAFYBIISRAFQL-PFDCGNQRSA-N
XLogP3.66
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze propan-2-yl (2S,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxane-2-carboxylate 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

Phenyl 1-thio-beta-D-glucopyranosiduronic acid
CID 22957096
beta-D-Glucopyranosiduronic acid, phenyl 1-thio-, methyl ester, triacetate
CID 15507916
Methyl phenyl 2,3,4-tri-O-acetyl-1-thio-alpha-L-gulopyranosiduronate
CID 44629956
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid
CID 54493418
(6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one
CID 134939225
(1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione
CID 11670003
(2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid
CID 20677801
methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
CID 59621090
(2S,3S,4R,5R,6S)-5-hydroxy-3-methoxy-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid
CID 70258866
methyl (3S,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
CID 70821566
methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate
CID 70827521
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate
CID 90112190

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxane-2-carboxylate?
The IUPAC name of propan-2-yl (2S,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxane-2-carboxylate (CID 11713150) is propan-2-yl (2S,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxane-2-carboxylate.
What is the SMILES notation for propan-2-yl (2S,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxane-2-carboxylate?
The canonical SMILES for propan-2-yl (2S,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxane-2-carboxylate is CC(=O)O[C@@H]1C[C@@H](C(=O)OC(C)C)O[C@@H]([C@@H](O)C(Sc2ccccc2)Sc2ccccc2)[C@@H]1O.
What is the InChIKey of propan-2-yl (2S,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxane-2-carboxylate?
The InChIKey is FPAFYBIISRAFQL-PFDCGNQRSA-N. The full InChI is InChI=1S/C25H30O7S2/c1-15(2)30-24(29)20-14-19(31-16(3)26)21(27)23(32-20)22(28)25(33-17-10-6-4-7-11-17)34-18-12-8-5-9-13-18/h4-13,15,19-23,25,27-28H,14H2,1-3H3/t19-,20+,21-,22-,23-/m1/s1.
What are the key properties of propan-2-yl (2S,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxane-2-carboxylate?
propan-2-yl (2S,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxane-2-carboxylate has a molecular weight of 506.64 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxane-2-carboxylate is sourced from PubChem (CID 11713150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).