1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one

C31H42O7S — CID 10816670

IUPAC1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CCC(COC2CCCCO2)(COC2CCCCO2)OCc2ccccc2)cc1
InChIInChI=1S/C31H42O7S/c1-25-13-15-28(16-14-25)39(33)22-27(32)17-18-31(23-36-29-11-5-7-19-34-29,24-37-30-12-6-8-20-35-30)38-21-26-9-3-2-4-10-26/h2-4,9-10,13-16,29-30H,5-8,11-12,17-24H2,1H3/t29?,30?,31?,39-/m1/s1
InChIKeySFPQFJLBVOCWKN-XYFGLXNBSA-N
MW558.74 g/mol
LogP5.49
Rot. Bonds15

About 1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one

1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one (PubChem CID 10816670) has the molecular formula C31H42O7S and a molecular weight of 558.74 g/mol. Its IUPAC name is 1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one.

Molecular Properties

Compound Name1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one
PubChem CID10816670
Molecular FormulaC31H42O7S
Molecular Weight558.74 g/mol
Exact Mass558.27
IUPAC Name1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CCC(COC2CCCCO2)(COC2CCCCO2)OCc2ccccc2)cc1
InChIInChI=1S/C31H42O7S/c1-25-13-15-28(16-14-25)39(33)22-27(32)17-18-31(23-36-29-11-5-7-19-34-29,24-37-30-12-6-8-20-35-30)38-21-26-9-3-2-4-10-26/h2-4,9-10,13-16,29-30H,5-8,11-12,17-24H2,1H3/t29?,30?,31?,39-/m1/s1
InChIKeySFPQFJLBVOCWKN-XYFGLXNBSA-N
XLogP5.49
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.74
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one with MolForge

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Related Compounds

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CID 10507544
2-Phenyl-6-(p-tolylsulfanyl)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diyl diacetate
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CID 44634211
Phenyl 4,6-O-benzylidene-2,3-di-O-methyl-1-thio-alpha-D-mannopyranosyl sulfoxide
CID 57339399
Phenyl 4,6-O-benzylidene-2,3-di-O-methyl-1-thio-beta-D-glucopyranosyl sulfoxide
CID 57339400
2-(3,5-Dimethoxy-2-phenylsulfanyloxan-4-yl)oxy-3,4-dimethoxy-6-methyl-5-phenylmethoxyoxane
CID 72808512
dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate
CID 102295878
(4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134879036
(2R,4R,6R)-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane
CID 134936921
(2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane
CID 139118804
(6S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 162402095
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Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one?
The IUPAC name of 1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one (CID 10816670) is 1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one.
What is the SMILES notation for 1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one?
The canonical SMILES for 1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one is Cc1ccc([S@](=O)CC(=O)CCC(COC2CCCCO2)(COC2CCCCO2)OCc2ccccc2)cc1.
What is the InChIKey of 1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one?
The InChIKey is SFPQFJLBVOCWKN-XYFGLXNBSA-N. The full InChI is InChI=1S/C31H42O7S/c1-25-13-15-28(16-14-25)39(33)22-27(32)17-18-31(23-36-29-11-5-7-19-34-29,24-37-30-12-6-8-20-35-30)38-21-26-9-3-2-4-10-26/h2-4,9-10,13-16,29-30H,5-8,11-12,17-24H2,1H3/t29?,30?,31?,39-/m1/s1.
What are the key properties of 1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one?
1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one has a molecular weight of 558.74 g/mol, XLogP of 5.49, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one is sourced from PubChem (CID 10816670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).