[(2S,4R,5R,6R)-2-(acetylsulfanylmethyl)-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-3-yl] acetate

C24H38O10S — CID 134453297

IUPAC[(2S,4R,5R,6R)-2-(acetylsulfanylmethyl)-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-3-yl] acetate
SMILESCC[C@H]1O[C@H](O[C@H]2O[C@H](CSC(C)=O)C(OC(C)=O)[C@H](C)[C@H]2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C24H38O10S/c1-9-18-13(4)21(30-15(6)26)22(31-16(7)27)24(32-18)34-23-12(3)11(2)20(29-14(5)25)19(33-23)10-35-17(8)28/h11-13,18-24H,9-10H2,1-8H3/t11-,12-,13-,18-,19-,20?,21+,22-,23-,24-/m1/s1
InChIKeyKXRDKLPNVJKKOX-XTVGMZMBSA-N
MW518.63 g/mol
LogP2.85
Rot. Bonds8

About [(2S,4R,5R,6R)-2-(acetylsulfanylmethyl)-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-3-yl] acetate

[(2S,4R,5R,6R)-2-(acetylsulfanylmethyl)-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-3-yl] acetate (PubChem CID 134453297) has the molecular formula C24H38O10S and a molecular weight of 518.63 g/mol. Its IUPAC name is [(2S,4R,5R,6R)-2-(acetylsulfanylmethyl)-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,5R,6R)-2-(acetylsulfanylmethyl)-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-3-yl] acetate
PubChem CID134453297
Molecular FormulaC24H38O10S
Molecular Weight518.63 g/mol
Exact Mass518.22
IUPAC Name[(2S,4R,5R,6R)-2-(acetylsulfanylmethyl)-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-3-yl] acetate
SMILESCC[C@H]1O[C@H](O[C@H]2O[C@H](CSC(C)=O)C(OC(C)=O)[C@H](C)[C@H]2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C24H38O10S/c1-9-18-13(4)21(30-15(6)26)22(31-16(7)27)24(32-18)34-23-12(3)11(2)20(29-14(5)25)19(33-23)10-35-17(8)28/h11-13,18-24H,9-10H2,1-8H3/t11-,12-,13-,18-,19-,20?,21+,22-,23-,24-/m1/s1
InChIKeyKXRDKLPNVJKKOX-XTVGMZMBSA-N
XLogP2.85
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,4R,5R,6R)-2-(acetylsulfanylmethyl)-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R,6R)-2-(acetylsulfanylmethyl)-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2S,4R,5R,6R)-2-(acetylsulfanylmethyl)-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-3-yl] acetate (CID 134453297) is [(2S,4R,5R,6R)-2-(acetylsulfanylmethyl)-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,4R,5R,6R)-2-(acetylsulfanylmethyl)-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2S,4R,5R,6R)-2-(acetylsulfanylmethyl)-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-3-yl] acetate is CC[C@H]1O[C@H](O[C@H]2O[C@H](CSC(C)=O)C(OC(C)=O)[C@H](C)[C@H]2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2S,4R,5R,6R)-2-(acetylsulfanylmethyl)-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is KXRDKLPNVJKKOX-XTVGMZMBSA-N. The full InChI is InChI=1S/C24H38O10S/c1-9-18-13(4)21(30-15(6)26)22(31-16(7)27)24(32-18)34-23-12(3)11(2)20(29-14(5)25)19(33-23)10-35-17(8)28/h11-13,18-24H,9-10H2,1-8H3/t11-,12-,13-,18-,19-,20?,21+,22-,23-,24-/m1/s1.
What are the key properties of [(2S,4R,5R,6R)-2-(acetylsulfanylmethyl)-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-3-yl] acetate?
[(2S,4R,5R,6R)-2-(acetylsulfanylmethyl)-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 518.63 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R,6R)-2-(acetylsulfanylmethyl)-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 134453297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).