[3,5-diacetyloxy-6-methylsulfanyl-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C47H54O13S — CID 134997659

IUPAC[3,5-diacetyloxy-6-methylsulfanyl-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCSC1OC(COC(C)=O)C(OC(C)=O)C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C1OC(C)=O
InChIInChI=1S/C47H54O13S/c1-31(48)52-30-39-41(56-32(2)49)43(45(57-33(3)50)47(59-39)61-4)60-46-44(55-28-37-23-15-8-16-24-37)42(54-27-36-21-13-7-14-22-36)40(53-26-35-19-11-6-12-20-35)38(58-46)29-51-25-34-17-9-5-10-18-34/h5-24,38-47H,25-30H2,1-4H3
InChIKeyKWJSQIOFSGHTRT-UHFFFAOYSA-N
MW859.00 g/mol
LogP6.58
Rot. Bonds20

About [3,5-diacetyloxy-6-methylsulfanyl-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[3,5-diacetyloxy-6-methylsulfanyl-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 134997659) has the molecular formula C47H54O13S and a molecular weight of 859.00 g/mol. Its IUPAC name is [3,5-diacetyloxy-6-methylsulfanyl-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,5-diacetyloxy-6-methylsulfanyl-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID134997659
Molecular FormulaC47H54O13S
Molecular Weight859.00 g/mol
Exact Mass858.33
IUPAC Name[3,5-diacetyloxy-6-methylsulfanyl-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCSC1OC(COC(C)=O)C(OC(C)=O)C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C1OC(C)=O
InChIInChI=1S/C47H54O13S/c1-31(48)52-30-39-41(56-32(2)49)43(45(57-33(3)50)47(59-39)61-4)60-46-44(55-28-37-23-15-8-16-24-37)42(54-27-36-21-13-7-14-22-36)40(53-26-35-19-11-6-12-20-35)38(58-46)29-51-25-34-17-9-5-10-18-34/h5-24,38-47H,25-30H2,1-4H3
InChIKeyKWJSQIOFSGHTRT-UHFFFAOYSA-N
XLogP6.58
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.00
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 [3,5-diacetyloxy-6-methylsulfanyl-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [3,5-diacetyloxy-6-methylsulfanyl-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 134997659) is [3,5-diacetyloxy-6-methylsulfanyl-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3,5-diacetyloxy-6-methylsulfanyl-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3,5-diacetyloxy-6-methylsulfanyl-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CSC1OC(COC(C)=O)C(OC(C)=O)C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C1OC(C)=O.
What is the InChIKey of [3,5-diacetyloxy-6-methylsulfanyl-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is KWJSQIOFSGHTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54O13S/c1-31(48)52-30-39-41(56-32(2)49)43(45(57-33(3)50)47(59-39)61-4)60-46-44(55-28-37-23-15-8-16-24-37)42(54-27-36-21-13-7-14-22-36)40(53-26-35-19-11-6-12-20-35)38(58-46)29-51-25-34-17-9-5-10-18-34/h5-24,38-47H,25-30H2,1-4H3.
What are the key properties of [3,5-diacetyloxy-6-methylsulfanyl-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[3,5-diacetyloxy-6-methylsulfanyl-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 859.00 g/mol, XLogP of 6.58, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diacetyloxy-6-methylsulfanyl-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134997659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).