[2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate

C26H37FO8S — CID 59065480

IUPAC[2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
SMILESCOC1C(C=O)C(C)OC(OC2C(C)OC(F)C(Sc3ccccc3)C2OC)C1OC(=O)C(C)(C)C
InChIInChI=1S/C26H37FO8S/c1-14-17(13-28)19(30-6)21(35-25(29)26(3,4)5)24(33-14)34-18-15(2)32-23(27)22(20(18)31-7)36-16-11-9-8-10-12-16/h8-15,17-24H,1-7H3
InChIKeyJVAJSFNMOZOLHT-UHFFFAOYSA-N
MW528.64 g/mol
LogP3.79
Rot. Bonds8

About [2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate

[2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 59065480) has the molecular formula C26H37FO8S and a molecular weight of 528.64 g/mol. Its IUPAC name is [2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
PubChem CID59065480
Molecular FormulaC26H37FO8S
Molecular Weight528.64 g/mol
Exact Mass528.22
IUPAC Name[2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
SMILESCOC1C(C=O)C(C)OC(OC2C(C)OC(F)C(Sc3ccccc3)C2OC)C1OC(=O)C(C)(C)C
InChIInChI=1S/C26H37FO8S/c1-14-17(13-28)19(30-6)21(35-25(29)26(3,4)5)24(33-14)34-18-15(2)32-23(27)22(20(18)31-7)36-16-11-9-8-10-12-16/h8-15,17-24H,1-7H3
InChIKeyJVAJSFNMOZOLHT-UHFFFAOYSA-N
XLogP3.79
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-[6-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde
CID 18729296
6-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde
CID 18729297
[2-[6-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate
CID 59065463
6-deoxy-Hex2Ac3Ac4Ac(?1-4)6-deoxy-Hex2Ac3Ac-SPh
CID 146170005
6-deoxy-Hex2Ac3Ac4Ac(?1-2)6-deoxy-Hex3Ac4Ac-SPh
CID 146170006
6-(5-Hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde
CID 18729295
(3,4-Diacetyloxy-5-methyl-6-phenylsulfanyloxan-2-yl)methyl acetate;(3,4,6-triacetyloxy-5-methyloxan-2-yl)methyl acetate
CID 54055636
pivaloyl(-2)[pivaloyl(-3)][pivaloyl(-4)][pivaloyl(-6)]Glc(b1-4)[pivaloyl(-2)][pivaloyl(-3)][pivaloyl(-6)]Glc(b)-SPh
CID 56993116
[(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate
CID 129192301
[(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate
CID 129192314
[(4S,5S)-2-acetyloxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(4S,5S)-6-ethyl-4,5-dimethyl-2-phenylsulfanyloxan-3-yl] acetate
CID 157787035
[(2R)-2-[(3S,4S)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]propyl] acetate;[(2R)-2-[(3S,4S)-5,6-diacetyloxy-3,4-dimethyloxan-2-yl]propyl] acetate
CID 160628006

Frequently Asked Questions

What is the IUPAC name of [2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate (CID 59065480) is [2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate is COC1C(C=O)C(C)OC(OC2C(C)OC(F)C(Sc3ccccc3)C2OC)C1OC(=O)C(C)(C)C.
What is the InChIKey of [2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is JVAJSFNMOZOLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FO8S/c1-14-17(13-28)19(30-6)21(35-25(29)26(3,4)5)24(33-14)34-18-15(2)32-23(27)22(20(18)31-7)36-16-11-9-8-10-12-16/h8-15,17-24H,1-7H3.
What are the key properties of [2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate?
[2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 528.64 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59065480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).