methyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate

C31H36O11S — CID 69199374

IUPACmethyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate
SMILESCCc1ccc(Cc2cc(C(=O)OC)ccc2O[C@@H]2S[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C31H36O11S/c1-7-21-8-10-22(11-9-21)14-24-15-23(30(36)37-6)12-13-25(24)42-31-29(41-20(5)35)28(40-19(4)34)27(39-18(3)33)26(43-31)16-38-17(2)32/h8-13,15,26-29,31H,7,14,16H2,1-6H3/t26-,27-,28+,29-,31-/m1/s1
InChIKeyFPSHOWVNLMFGEJ-PAVKSNICSA-N
MW616.69 g/mol
LogP3.80
Rot. Bonds11

About methyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate

methyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate (PubChem CID 69199374) has the molecular formula C31H36O11S and a molecular weight of 616.69 g/mol. Its IUPAC name is methyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate
PubChem CID69199374
Molecular FormulaC31H36O11S
Molecular Weight616.69 g/mol
Exact Mass616.20
IUPAC Namemethyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate
SMILESCCc1ccc(Cc2cc(C(=O)OC)ccc2O[C@@H]2S[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C31H36O11S/c1-7-21-8-10-22(11-9-21)14-24-15-23(30(36)37-6)12-13-25(24)42-31-29(41-20(5)35)28(40-19(4)34)27(39-18(3)33)26(43-31)16-38-17(2)32/h8-13,15,26-29,31H,7,14,16H2,1-6H3/t26-,27-,28+,29-,31-/m1/s1
InChIKeyFPSHOWVNLMFGEJ-PAVKSNICSA-N
XLogP3.80
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate with MolForge

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Related Compounds

CID 87737987
CID 87737987
[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate
CID 69431140
[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-aminophenoxy)thian-2-yl]methyl acetate
CID 69200276
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(methylamino)phenoxy]oxan-2-yl]methyl acetate
CID 68873275
methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 3700096
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 69259937
acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate
CID 143739286
methyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 129368920
methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 124552594
methyl 3-(cyclopropylmethoxy)-4-ethylbenzoate
CID 123922954
[4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143667274
[(2R,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 155417516

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate?
The IUPAC name of methyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate (CID 69199374) is methyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate?
The canonical SMILES for methyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate is CCc1ccc(Cc2cc(C(=O)OC)ccc2O[C@@H]2S[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of methyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate?
The InChIKey is FPSHOWVNLMFGEJ-PAVKSNICSA-N. The full InChI is InChI=1S/C31H36O11S/c1-7-21-8-10-22(11-9-21)14-24-15-23(30(36)37-6)12-13-25(24)42-31-29(41-20(5)35)28(40-19(4)34)27(39-18(3)33)26(43-31)16-38-17(2)32/h8-13,15,26-29,31H,7,14,16H2,1-6H3/t26-,27-,28+,29-,31-/m1/s1.
What are the key properties of methyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate?
methyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate has a molecular weight of 616.69 g/mol, XLogP of 3.80, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate is sourced from PubChem (CID 69199374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).