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

C40H41NO10S — CID 71725166

IUPAC[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-5-[2-(2-nitrophenyl)acetyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OC(=O)Cc2ccccc2[N+](=O)[O-])[C@H](Sc2ccc(C)cc2)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C40H41NO10S/c1-27-17-20-32(21-18-27)52-40-39(51-36(44)23-31-15-9-10-16-33(31)41(45)46)38(48-25-30-13-7-4-8-14-30)37(50-35(43)22-19-28(2)42)34(49-40)26-47-24-29-11-5-3-6-12-29/h3-18,20-21,34,37-40H,19,22-26H2,1-2H3/t34-,37-,38+,39-,40+/m1/s1
InChIKeyNOVFCWSQEOLAMF-JCWJTLRKSA-N
MW727.83 g/mol
LogP6.96
Rot. Bonds17

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

[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-5-[2-(2-nitrophenyl)acetyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate (PubChem CID 71725166) has the molecular formula C40H41NO10S and a molecular weight of 727.83 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-5-[2-(2-nitrophenyl)acetyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-5-[2-(2-nitrophenyl)acetyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
PubChem CID71725166
Molecular FormulaC40H41NO10S
Molecular Weight727.83 g/mol
Exact Mass727.25
IUPAC Name[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-5-[2-(2-nitrophenyl)acetyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OC(=O)Cc2ccccc2[N+](=O)[O-])[C@H](Sc2ccc(C)cc2)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C40H41NO10S/c1-27-17-20-32(21-18-27)52-40-39(51-36(44)23-31-15-9-10-16-33(31)41(45)46)38(48-25-30-13-7-4-8-14-30)37(50-35(43)22-19-28(2)42)34(49-40)26-47-24-29-11-5-3-6-12-29/h3-18,20-21,34,37-40H,19,22-26H2,1-2H3/t34-,37-,38+,39-,40+/m1/s1
InChIKeyNOVFCWSQEOLAMF-JCWJTLRKSA-N
XLogP6.96
TPSA140.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.83
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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,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)-4-hydroxy-6-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11762932
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[(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)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate
CID 73293695
[(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 132537489
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952
(2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101358593
[(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 11193322

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-5-[2-(2-nitrophenyl)acetyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate?
The IUPAC name of [(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) is [(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-5-[2-(2-nitrophenyl)acetyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-5-[2-(2-nitrophenyl)acetyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-5-[2-(2-nitrophenyl)acetyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OC(=O)Cc2ccccc2[N+](=O)[O-])[C@H](Sc2ccc(C)cc2)O[C@@H]1COCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-5-[2-(2-nitrophenyl)acetyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate?
The InChIKey is NOVFCWSQEOLAMF-JCWJTLRKSA-N. The full InChI is InChI=1S/C40H41NO10S/c1-27-17-20-32(21-18-27)52-40-39(51-36(44)23-31-15-9-10-16-33(31)41(45)46)38(48-25-30-13-7-4-8-14-30)37(50-35(43)22-19-28(2)42)34(49-40)26-47-24-29-11-5-3-6-12-29/h3-18,20-21,34,37-40H,19,22-26H2,1-2H3/t34-,37-,38+,39-,40+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-5-[2-(2-nitrophenyl)acetyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate?
[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-5-[2-(2-nitrophenyl)acetyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate has a molecular weight of 727.83 g/mol, XLogP of 6.96, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-5-[2-(2-nitrophenyl)acetyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 71725166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).