[(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate

C28H34O8S — CID 16724570

IUPAC[(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate
SMILESCOc1ccc(CO[C@@H]2[C@@H](OC(C)=O)[C@H](C)O[C@@H](Sc3ccc(C)cc3)[C@@H]2OC(=O)CCC(C)=O)cc1
InChIInChI=1S/C28H34O8S/c1-17-6-13-23(14-7-17)37-28-27(36-24(31)15-8-18(2)29)26(25(19(3)34-28)35-20(4)30)33-16-21-9-11-22(32-5)12-10-21/h6-7,9-14,19,25-28H,8,15-16H2,1-5H3/t19-,25-,26+,27+,28-/m0/s1
InChIKeyUZQPPPNFRBPWCU-YSNGLDQOSA-N
MW530.64 g/mol
LogP4.64
Rot. Bonds11

About [(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate

[(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate (PubChem CID 16724570) has the molecular formula C28H34O8S and a molecular weight of 530.64 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate
PubChem CID16724570
Molecular FormulaC28H34O8S
Molecular Weight530.64 g/mol
Exact Mass530.20
IUPAC Name[(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate
SMILESCOc1ccc(CO[C@@H]2[C@@H](OC(C)=O)[C@H](C)O[C@@H](Sc3ccc(C)cc3)[C@@H]2OC(=O)CCC(C)=O)cc1
InChIInChI=1S/C28H34O8S/c1-17-6-13-23(14-7-17)37-28-27(36-24(31)15-8-18(2)29)26(25(19(3)34-28)35-20(4)30)33-16-21-9-11-22(32-5)12-10-21/h6-7,9-14,19,25-28H,8,15-16H2,1-5H3/t19-,25-,26+,27+,28-/m0/s1
InChIKeyUZQPPPNFRBPWCU-YSNGLDQOSA-N
XLogP4.64
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 54.64
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-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
CID 164890481
[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate
CID 163339393
[(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,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 11193322
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 171773771
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 58676468
[(2S,3R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] acetate
CID 176816216
(2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane
CID 90477086
[(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 44598557
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate (CID 16724570) is [(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate is COc1ccc(CO[C@@H]2[C@@H](OC(C)=O)[C@H](C)O[C@@H](Sc3ccc(C)cc3)[C@@H]2OC(=O)CCC(C)=O)cc1.
What is the InChIKey of [(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate?
The InChIKey is UZQPPPNFRBPWCU-YSNGLDQOSA-N. The full InChI is InChI=1S/C28H34O8S/c1-17-6-13-23(14-7-17)37-28-27(36-24(31)15-8-18(2)29)26(25(19(3)34-28)35-20(4)30)33-16-21-9-11-22(32-5)12-10-21/h6-7,9-14,19,25-28H,8,15-16H2,1-5H3/t19-,25-,26+,27+,28-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate?
[(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate has a molecular weight of 530.64 g/mol, XLogP of 4.64, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 16724570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).