2-[5-ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol

C34H49FO9S2 — CID 89390646

IUPAC2-[5-ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol
SMILESCCOC(OC1C(C)OC(F)C(Sc2ccccc2)C1OC)C(Sc1ccccc1)C(OC)C(C)OC1OC(C)CC(OC)C1O
InChIInChI=1S/C34H49FO9S2/c1-8-40-34(44-27-21(3)42-32(35)30(29(27)39-7)45-23-15-11-9-12-16-23)31(46-24-17-13-10-14-18-24)28(38-6)22(4)43-33-26(36)25(37-5)19-20(2)41-33/h9-18,20-22,25-34,36H,8,19H2,1-7H3
InChIKeyPUSWVAZTDIUUMW-UHFFFAOYSA-N
MW684.89 g/mol
LogP5.72
Rot. Bonds16

About 2-[5-ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol

2-[5-ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol (PubChem CID 89390646) has the molecular formula C34H49FO9S2 and a molecular weight of 684.89 g/mol. Its IUPAC name is 2-[5-ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol.

Molecular Properties

Compound Name2-[5-ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol
PubChem CID89390646
Molecular FormulaC34H49FO9S2
Molecular Weight684.89 g/mol
Exact Mass684.28
IUPAC Name2-[5-ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol
SMILESCCOC(OC1C(C)OC(F)C(Sc2ccccc2)C1OC)C(Sc1ccccc1)C(OC)C(C)OC1OC(C)CC(OC)C1O
InChIInChI=1S/C34H49FO9S2/c1-8-40-34(44-27-21(3)42-32(35)30(29(27)39-7)45-23-15-11-9-12-16-23)31(46-24-17-13-10-14-18-24)28(38-6)22(4)43-33-26(36)25(37-5)19-20(2)41-33/h9-18,20-22,25-34,36H,8,19H2,1-7H3
InChIKeyPUSWVAZTDIUUMW-UHFFFAOYSA-N
XLogP5.72
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.89
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol?
The IUPAC name of 2-[5-ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol (CID 89390646) is 2-[5-ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol.
What is the SMILES notation for 2-[5-ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol?
The canonical SMILES for 2-[5-ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol is CCOC(OC1C(C)OC(F)C(Sc2ccccc2)C1OC)C(Sc1ccccc1)C(OC)C(C)OC1OC(C)CC(OC)C1O.
What is the InChIKey of 2-[5-ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol?
The InChIKey is PUSWVAZTDIUUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49FO9S2/c1-8-40-34(44-27-21(3)42-32(35)30(29(27)39-7)45-23-15-11-9-12-16-23)31(46-24-17-13-10-14-18-24)28(38-6)22(4)43-33-26(36)25(37-5)19-20(2)41-33/h9-18,20-22,25-34,36H,8,19H2,1-7H3.
What are the key properties of 2-[5-ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol?
2-[5-ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol has a molecular weight of 684.89 g/mol, XLogP of 5.72, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol is sourced from PubChem (CID 89390646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).