(2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane

C34H36O4S — CID 90477086

IUPAC(2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane
SMILESCc1ccc(SC2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C34H36O4S/c1-25-18-20-30(21-19-25)39-34-33(37-24-29-16-10-5-11-17-29)32(36-23-28-14-8-4-9-15-28)31(26(2)38-34)35-22-27-12-6-3-7-13-27/h3-21,26,31-34H,22-24H2,1-2H3/t26-,31+,32+,33-,34?/m0/s1
InChIKeyUJHZGRWENHLWRW-ITOHBPRFSA-N
MW540.73 g/mol
LogP7.59
Rot. Bonds11

About (2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane

(2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 90477086) has the molecular formula C34H36O4S and a molecular weight of 540.73 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane
PubChem CID90477086
Molecular FormulaC34H36O4S
Molecular Weight540.73 g/mol
Exact Mass540.23
IUPAC Name(2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane
SMILESCc1ccc(SC2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C34H36O4S/c1-25-18-20-30(21-19-25)39-34-33(37-24-29-16-10-5-11-17-29)32(36-23-28-14-8-4-9-15-28)31(26(2)38-34)35-22-27-12-6-3-7-13-27/h3-21,26,31-34H,22-24H2,1-2H3/t26-,31+,32+,33-,34?/m0/s1
InChIKeyUJHZGRWENHLWRW-ITOHBPRFSA-N
XLogP7.59
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4R,5S,6R)-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxane-3,4-diol
CID 176755855
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
[(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 44598557
(2S,4S,5S)-2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxane
CID 153310906
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
(2S,3R,4R,5S,6S)-2-methyl-4-naphthalen-2-yloxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxane
CID 101470570
[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 171773771
tert-butyl-[[(2R,3S,4S,5S,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane
CID 72736639
(4aR,6R,7S,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102574503
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420
(2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101358593
(3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
CID 11025112

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of (2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane (CID 90477086) is (2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for (2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for (2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane is Cc1ccc(SC2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is UJHZGRWENHLWRW-ITOHBPRFSA-N. The full InChI is InChI=1S/C34H36O4S/c1-25-18-20-30(21-19-25)39-34-33(37-24-29-16-10-5-11-17-29)32(36-23-28-14-8-4-9-15-28)31(26(2)38-34)35-22-27-12-6-3-7-13-27/h3-21,26,31-34H,22-24H2,1-2H3/t26-,31+,32+,33-,34?/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane?
(2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 540.73 g/mol, XLogP of 7.59, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 90477086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).