2-methyl-6-[2-methyl-6-(2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl)oxy-4-phenylmethoxyoxan-3-yl]oxyoxan-3-one

C38H46O8S — CID 59942033

IUPAC2-methyl-6-[2-methyl-6-(2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl)oxy-4-phenylmethoxyoxan-3-yl]oxyoxan-3-one
SMILESCC1OC(OC2C(C)OC(OC3C(C)OC(Sc4ccccc4)CC3OCc3ccccc3)CC2OCc2ccccc2)CCC1=O
InChIInChI=1S/C38H46O8S/c1-25-31(39)19-20-34(42-25)45-37-26(2)43-35(21-32(37)40-23-28-13-7-4-8-14-28)46-38-27(3)44-36(47-30-17-11-6-12-18-30)22-33(38)41-24-29-15-9-5-10-16-29/h4-18,25-27,32-38H,19-24H2,1-3H3
InChIKeyXVTMTEFYERKIOP-UHFFFAOYSA-N
MW662.85 g/mol
LogP7.08
Rot. Bonds12

About 2-methyl-6-[2-methyl-6-(2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl)oxy-4-phenylmethoxyoxan-3-yl]oxyoxan-3-one

2-methyl-6-[2-methyl-6-(2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl)oxy-4-phenylmethoxyoxan-3-yl]oxyoxan-3-one (PubChem CID 59942033) has the molecular formula C38H46O8S and a molecular weight of 662.85 g/mol. Its IUPAC name is 2-methyl-6-[2-methyl-6-(2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl)oxy-4-phenylmethoxyoxan-3-yl]oxyoxan-3-one.

Molecular Properties

Compound Name2-methyl-6-[2-methyl-6-(2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl)oxy-4-phenylmethoxyoxan-3-yl]oxyoxan-3-one
PubChem CID59942033
Molecular FormulaC38H46O8S
Molecular Weight662.85 g/mol
Exact Mass662.29
IUPAC Name2-methyl-6-[2-methyl-6-(2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl)oxy-4-phenylmethoxyoxan-3-yl]oxyoxan-3-one
SMILESCC1OC(OC2C(C)OC(OC3C(C)OC(Sc4ccccc4)CC3OCc3ccccc3)CC2OCc2ccccc2)CCC1=O
InChIInChI=1S/C38H46O8S/c1-25-31(39)19-20-34(42-25)45-37-26(2)43-35(21-32(37)40-23-28-13-7-4-8-14-28)46-38-27(3)44-36(47-30-17-11-6-12-18-30)22-33(38)41-24-29-15-9-5-10-16-29/h4-18,25-27,32-38H,19-24H2,1-3H3
InChIKeyXVTMTEFYERKIOP-UHFFFAOYSA-N
XLogP7.08
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.85
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

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CID 16131344
Phenyl 2-O-Acetyl-3,4,6-tri-O-benzyl-1-thio-b-D-galactopyranoside
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2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane
CID 59141073
[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 135019601
(6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 135035711
pivaloyl(-2)[Bz(-4)]6-deoxy-Hex3Me(?1-4)[PhS(-2d)]6-deoxy-Hex3Me(?1-4)[PhS(-2d)]6-deoxy-Hex1F3Me
CID 58784432
[(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 58784433
[2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 72422994
(4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 90401995
8-Fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 123895236
[(5Z)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 153220716
2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one
CID 10507544

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-methyl-6-(2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl)oxy-4-phenylmethoxyoxan-3-yl]oxyoxan-3-one?
The IUPAC name of 2-methyl-6-[2-methyl-6-(2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl)oxy-4-phenylmethoxyoxan-3-yl]oxyoxan-3-one (CID 59942033) is 2-methyl-6-[2-methyl-6-(2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl)oxy-4-phenylmethoxyoxan-3-yl]oxyoxan-3-one.
What is the SMILES notation for 2-methyl-6-[2-methyl-6-(2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl)oxy-4-phenylmethoxyoxan-3-yl]oxyoxan-3-one?
The canonical SMILES for 2-methyl-6-[2-methyl-6-(2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl)oxy-4-phenylmethoxyoxan-3-yl]oxyoxan-3-one is CC1OC(OC2C(C)OC(OC3C(C)OC(Sc4ccccc4)CC3OCc3ccccc3)CC2OCc2ccccc2)CCC1=O.
What is the InChIKey of 2-methyl-6-[2-methyl-6-(2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl)oxy-4-phenylmethoxyoxan-3-yl]oxyoxan-3-one?
The InChIKey is XVTMTEFYERKIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O8S/c1-25-31(39)19-20-34(42-25)45-37-26(2)43-35(21-32(37)40-23-28-13-7-4-8-14-28)46-38-27(3)44-36(47-30-17-11-6-12-18-30)22-33(38)41-24-29-15-9-5-10-16-29/h4-18,25-27,32-38H,19-24H2,1-3H3.
What are the key properties of 2-methyl-6-[2-methyl-6-(2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl)oxy-4-phenylmethoxyoxan-3-yl]oxyoxan-3-one?
2-methyl-6-[2-methyl-6-(2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl)oxy-4-phenylmethoxyoxan-3-yl]oxyoxan-3-one has a molecular weight of 662.85 g/mol, XLogP of 7.08, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-methyl-6-(2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl)oxy-4-phenylmethoxyoxan-3-yl]oxyoxan-3-one is sourced from PubChem (CID 59942033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).