[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate

C40H44O8S — CID 164890481

IUPAC[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
SMILESCOc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H](Sc3ccc(C)cc3)[C@@H]2OC(=O)CCC(C)=O)cc1
InChIInChI=1S/C40H44O8S/c1-28-14-21-34(22-15-28)49-40-39(48-36(42)23-16-29(2)41)38(46-26-32-17-19-33(43-3)20-18-32)37(45-25-31-12-8-5-9-13-31)35(47-40)27-44-24-30-10-6-4-7-11-30/h4-15,17-22,35,37-40H,16,23-27H2,1-3H3/t35-,37+,38+,39-,40+/m1/s1
InChIKeyGQEPKFIOKCIWAX-KDSZZTFKSA-N
MW684.85 g/mol
LogP7.49
Rot. Bonds17

About [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate

[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate (PubChem CID 164890481) has the molecular formula C40H44O8S and a molecular weight of 684.85 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
PubChem CID164890481
Molecular FormulaC40H44O8S
Molecular Weight684.85 g/mol
Exact Mass684.28
IUPAC Name[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
SMILESCOc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H](Sc3ccc(C)cc3)[C@@H]2OC(=O)CCC(C)=O)cc1
InChIInChI=1S/C40H44O8S/c1-28-14-21-34(22-15-28)49-40-39(48-36(42)23-16-29(2)41)38(46-26-32-17-19-33(43-3)20-18-32)37(45-25-31-12-8-5-9-13-31)35(47-40)27-44-24-30-10-6-4-7-11-30/h4-15,17-22,35,37-40H,16,23-27H2,1-3H3/t35-,37+,38+,39-,40+/m1/s1
InChIKeyGQEPKFIOKCIWAX-KDSZZTFKSA-N
XLogP7.49
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 22983049
[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-5-[2-(2-nitrophenyl)acetyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
CID 71725166
[(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate
CID 16724570
(2S,3R,4S,5R,6R)-2-(4-methoxyphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101216183
[(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 11193322
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 171773771
1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one
CID 101352641
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[(2R,3R,4S,5R,6S)-4-hydroxy-6-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11762932
[(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate
CID 73293695

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate (CID 164890481) is [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate is COc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H](Sc3ccc(C)cc3)[C@@H]2OC(=O)CCC(C)=O)cc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate?
The InChIKey is GQEPKFIOKCIWAX-KDSZZTFKSA-N. The full InChI is InChI=1S/C40H44O8S/c1-28-14-21-34(22-15-28)49-40-39(48-36(42)23-16-29(2)41)38(46-26-32-17-19-33(43-3)20-18-32)37(45-25-31-12-8-5-9-13-31)35(47-40)27-44-24-30-10-6-4-7-11-30/h4-15,17-22,35,37-40H,16,23-27H2,1-3H3/t35-,37+,38+,39-,40+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate?
[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate has a molecular weight of 684.85 g/mol, XLogP of 7.49, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 164890481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).