ethyl 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluoro-2-sulfanylbutanoate

C35H41F2NO7S — CID 123927514

IUPACethyl 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluoro-2-sulfanylbutanoate
SMILESCCOC(=O)C(S)CC(F)(F)C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1NC(C)=O
InChIInChI=1S/C35H41F2NO7S/c1-3-42-34(40)29(46)19-35(36,37)33-30(38-24(2)39)32(44-22-27-17-11-6-12-18-27)31(43-21-26-15-9-5-10-16-26)28(45-33)23-41-20-25-13-7-4-8-14-25/h4-18,28-33,46H,3,19-23H2,1-2H3,(H,38,39)
InChIKeyWSVDREUIPDVBAY-UHFFFAOYSA-N
MW657.78 g/mol
LogP5.53
Rot. Bonds16

About ethyl 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluoro-2-sulfanylbutanoate

ethyl 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluoro-2-sulfanylbutanoate (PubChem CID 123927514) has the molecular formula C35H41F2NO7S and a molecular weight of 657.78 g/mol. Its IUPAC name is ethyl 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluoro-2-sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluoro-2-sulfanylbutanoate
PubChem CID123927514
Molecular FormulaC35H41F2NO7S
Molecular Weight657.78 g/mol
Exact Mass657.26
IUPAC Nameethyl 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluoro-2-sulfanylbutanoate
SMILESCCOC(=O)C(S)CC(F)(F)C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1NC(C)=O
InChIInChI=1S/C35H41F2NO7S/c1-3-42-34(40)29(46)19-35(36,37)33-30(38-24(2)39)32(44-22-27-17-11-6-12-18-27)31(43-21-26-15-9-5-10-16-26)28(45-33)23-41-20-25-13-7-4-8-14-25/h4-18,28-33,46H,3,19-23H2,1-2H3,(H,38,39)
InChIKeyWSVDREUIPDVBAY-UHFFFAOYSA-N
XLogP5.53
TPSA92.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.78
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluoro-2-sulfanylbutanoate?
The IUPAC name of ethyl 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluoro-2-sulfanylbutanoate (CID 123927514) is ethyl 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluoro-2-sulfanylbutanoate.
What is the SMILES notation for ethyl 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluoro-2-sulfanylbutanoate?
The canonical SMILES for ethyl 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluoro-2-sulfanylbutanoate is CCOC(=O)C(S)CC(F)(F)C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1NC(C)=O.
What is the InChIKey of ethyl 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluoro-2-sulfanylbutanoate?
The InChIKey is WSVDREUIPDVBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2NO7S/c1-3-42-34(40)29(46)19-35(36,37)33-30(38-24(2)39)32(44-22-27-17-11-6-12-18-27)31(43-21-26-15-9-5-10-16-26)28(45-33)23-41-20-25-13-7-4-8-14-25/h4-18,28-33,46H,3,19-23H2,1-2H3,(H,38,39).
What are the key properties of ethyl 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluoro-2-sulfanylbutanoate?
ethyl 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluoro-2-sulfanylbutanoate has a molecular weight of 657.78 g/mol, XLogP of 5.53, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluoro-2-sulfanylbutanoate is sourced from PubChem (CID 123927514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).