[(2R,3S,4S,5R,6R)-2-ethylsulfanyl-6-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-3-yl] 2,5-difluorobenzoate

C30H32F2O7S — CID 118413478

IUPAC[(2R,3S,4S,5R,6R)-2-ethylsulfanyl-6-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-3-yl] 2,5-difluorobenzoate
SMILESCCS[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccc(OC)cc2)[C@@H]1OC(=O)c1cc(F)ccc1F
InChIInChI=1S/C30H32F2O7S/c1-3-40-30-28(39-29(34)23-15-21(31)11-14-24(23)32)27(37-18-20-9-12-22(35-2)13-10-20)26(25(16-33)38-30)36-17-19-7-5-4-6-8-19/h4-15,25-28,30,33H,3,16-18H2,1-2H3/t25-,26-,27+,28+,30-/m1/s1
InChIKeyORRRTDGNEHAULO-NQPVIYSZSA-N
MW574.64 g/mol
LogP5.14
Rot. Bonds12

About [(2R,3S,4S,5R,6R)-2-ethylsulfanyl-6-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-3-yl] 2,5-difluorobenzoate

[(2R,3S,4S,5R,6R)-2-ethylsulfanyl-6-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-3-yl] 2,5-difluorobenzoate (PubChem CID 118413478) has the molecular formula C30H32F2O7S and a molecular weight of 574.64 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2-ethylsulfanyl-6-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-3-yl] 2,5-difluorobenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-2-ethylsulfanyl-6-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-3-yl] 2,5-difluorobenzoate
PubChem CID118413478
Molecular FormulaC30H32F2O7S
Molecular Weight574.64 g/mol
Exact Mass574.18
IUPAC Name[(2R,3S,4S,5R,6R)-2-ethylsulfanyl-6-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-3-yl] 2,5-difluorobenzoate
SMILESCCS[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccc(OC)cc2)[C@@H]1OC(=O)c1cc(F)ccc1F
InChIInChI=1S/C30H32F2O7S/c1-3-40-30-28(39-29(34)23-15-21(31)11-14-24(23)32)27(37-18-20-9-12-22(35-2)13-10-20)26(25(16-33)38-30)36-17-19-7-5-4-6-8-19/h4-15,25-28,30,33H,3,16-18H2,1-2H3/t25-,26-,27+,28+,30-/m1/s1
InChIKeyORRRTDGNEHAULO-NQPVIYSZSA-N
XLogP5.14
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4S,5R,6R)-2-ethylsulfanyl-6-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-3-yl] 2,5-difluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-2-ethylsulfanyl-6-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-3-yl] 2,5-difluorobenzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-2-ethylsulfanyl-6-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-3-yl] 2,5-difluorobenzoate (CID 118413478) is [(2R,3S,4S,5R,6R)-2-ethylsulfanyl-6-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-3-yl] 2,5-difluorobenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-2-ethylsulfanyl-6-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-3-yl] 2,5-difluorobenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-2-ethylsulfanyl-6-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-3-yl] 2,5-difluorobenzoate is CCS[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccc(OC)cc2)[C@@H]1OC(=O)c1cc(F)ccc1F.
What is the InChIKey of [(2R,3S,4S,5R,6R)-2-ethylsulfanyl-6-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-3-yl] 2,5-difluorobenzoate?
The InChIKey is ORRRTDGNEHAULO-NQPVIYSZSA-N. The full InChI is InChI=1S/C30H32F2O7S/c1-3-40-30-28(39-29(34)23-15-21(31)11-14-24(23)32)27(37-18-20-9-12-22(35-2)13-10-20)26(25(16-33)38-30)36-17-19-7-5-4-6-8-19/h4-15,25-28,30,33H,3,16-18H2,1-2H3/t25-,26-,27+,28+,30-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-2-ethylsulfanyl-6-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-3-yl] 2,5-difluorobenzoate?
[(2R,3S,4S,5R,6R)-2-ethylsulfanyl-6-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-3-yl] 2,5-difluorobenzoate has a molecular weight of 574.64 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-2-ethylsulfanyl-6-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-3-yl] 2,5-difluorobenzoate is sourced from PubChem (CID 118413478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).