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

C35H53FO9S2 — CID 89390647

IUPAC2-[5-ethoxy-5-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol
SMILESCCOC(F)C(Sc1ccccc1)C(OC)C(C)OC(OCC)C(Sc1ccccc1)C(OC)C(C)OC1OC(C)CC(OC)C1O
InChIInChI=1S/C35H53FO9S2/c1-9-41-33(36)31(46-25-17-13-11-14-18-25)29(39-7)23(4)45-35(42-10-2)32(47-26-19-15-12-16-20-26)30(40-8)24(5)44-34-28(37)27(38-6)21-22(3)43-34/h11-20,22-24,27-35,37H,9-10,21H2,1-8H3
InChIKeyCEVLUXHCBMQHBW-UHFFFAOYSA-N
MW700.93 g/mol
LogP6.35
Rot. Bonds21

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

2-[5-ethoxy-5-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol (PubChem CID 89390647) has the molecular formula C35H53FO9S2 and a molecular weight of 700.93 g/mol. Its IUPAC name is 2-[5-ethoxy-5-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol.

Molecular Properties

Compound Name2-[5-ethoxy-5-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol
PubChem CID89390647
Molecular FormulaC35H53FO9S2
Molecular Weight700.93 g/mol
Exact Mass700.31
IUPAC Name2-[5-ethoxy-5-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol
SMILESCCOC(F)C(Sc1ccccc1)C(OC)C(C)OC(OCC)C(Sc1ccccc1)C(OC)C(C)OC1OC(C)CC(OC)C1O
InChIInChI=1S/C35H53FO9S2/c1-9-41-33(36)31(46-25-17-13-11-14-18-25)29(39-7)23(4)45-35(42-10-2)32(47-26-19-15-12-16-20-26)30(40-8)24(5)44-34-28(37)27(38-6)21-22(3)43-34/h11-20,22-24,27-35,37H,9-10,21H2,1-8H3
InChIKeyCEVLUXHCBMQHBW-UHFFFAOYSA-N
XLogP6.35
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.93
LogP ≤ 56.35
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-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol?
The IUPAC name of 2-[5-ethoxy-5-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol (CID 89390647) is 2-[5-ethoxy-5-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-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-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol?
The canonical SMILES for 2-[5-ethoxy-5-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol is CCOC(F)C(Sc1ccccc1)C(OC)C(C)OC(OCC)C(Sc1ccccc1)C(OC)C(C)OC1OC(C)CC(OC)C1O.
What is the InChIKey of 2-[5-ethoxy-5-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol?
The InChIKey is CEVLUXHCBMQHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53FO9S2/c1-9-41-33(36)31(46-25-17-13-11-14-18-25)29(39-7)23(4)45-35(42-10-2)32(47-26-19-15-12-16-20-26)30(40-8)24(5)44-34-28(37)27(38-6)21-22(3)43-34/h11-20,22-24,27-35,37H,9-10,21H2,1-8H3.
What are the key properties of 2-[5-ethoxy-5-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol?
2-[5-ethoxy-5-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol has a molecular weight of 700.93 g/mol, XLogP of 6.35, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethoxy-5-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol is sourced from PubChem (CID 89390647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).