methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate

C23H32O7S — CID 122416954

IUPACmethyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate
SMILESCCC(OC(C)=O)C(C)C1O[C@@](Sc2ccccc2)(C(=O)OC)C[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C23H32O7S/c1-7-19(28-16(4)24)14(2)21-15(3)20(29-17(5)25)13-23(30-21,22(26)27-6)31-18-11-9-8-10-12-18/h8-12,14-15,19-21H,7,13H2,1-6H3/t14?,15-,19?,20-,21?,23+/m1/s1
InChIKeyLDBTXQQZMRFZMI-ILWUAWOOSA-N
MW452.57 g/mol
LogP3.98
Rot. Bonds8

About methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate

methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate (PubChem CID 122416954) has the molecular formula C23H32O7S and a molecular weight of 452.57 g/mol. Its IUPAC name is methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate
PubChem CID122416954
Molecular FormulaC23H32O7S
Molecular Weight452.57 g/mol
Exact Mass452.19
IUPAC Namemethyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate
SMILESCCC(OC(C)=O)C(C)C1O[C@@](Sc2ccccc2)(C(=O)OC)C[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C23H32O7S/c1-7-19(28-16(4)24)14(2)21-15(3)20(29-17(5)25)13-23(30-21,22(26)27-6)31-18-11-9-8-10-12-18/h8-12,14-15,19-21H,7,13H2,1-6H3/t14?,15-,19?,20-,21?,23+/m1/s1
InChIKeyLDBTXQQZMRFZMI-ILWUAWOOSA-N
XLogP3.98
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate (CID 122416954) is methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate is CCC(OC(C)=O)C(C)C1O[C@@](Sc2ccccc2)(C(=O)OC)C[C@@H](OC(C)=O)[C@H]1C.
What is the InChIKey of methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate?
The InChIKey is LDBTXQQZMRFZMI-ILWUAWOOSA-N. The full InChI is InChI=1S/C23H32O7S/c1-7-19(28-16(4)24)14(2)21-15(3)20(29-17(5)25)13-23(30-21,22(26)27-6)31-18-11-9-8-10-12-18/h8-12,14-15,19-21H,7,13H2,1-6H3/t14?,15-,19?,20-,21?,23+/m1/s1.
What are the key properties of methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate?
methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate has a molecular weight of 452.57 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 122416954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).