2-[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-(2-carboxylatophenyl)propyl]benzoate

C48H58O14S-2 — CID 131749872

IUPAC2-[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-(2-carboxylatophenyl)propyl]benzoate
SMILESC=C1[C@@H](C[C@@H]2O[C@H](C[C@H](Cc3ccccc3C(=O)[O-])c3ccccc3C(=O)[O-])[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCCOC(=O)C(C)(C)C)C[C@@]1(C)OC(=O)COC
InChIInChI=1S/C48H60O14S/c1-30-39(60-33(17-15-23-59-46(54)47(2,3)4)27-48(30,5)62-42(49)28-57-6)26-40-38(29-63(55,56)34-18-9-8-10-19-34)43(58-7)41(61-40)25-32(35-20-13-14-22-37(35)45(52)53)24-31-16-11-12-21-36(31)44(50)51/h8-14,16,18-22,32-33,38-41,43H,1,15,17,23-29H2,2-7H3,(H,50,51)(H,52,53)/p-2/t32-,33-,38-,39+,40-,41+,43+,48+/m0/s1
InChIKeyBKCREGFVJPUVFB-ROFLCMEESA-L
MW891.04 g/mol
LogP4.42
Rot. Bonds20

About 2-[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-(2-carboxylatophenyl)propyl]benzoate

2-[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-(2-carboxylatophenyl)propyl]benzoate (PubChem CID 131749872) has the molecular formula C48H58O14S-2 and a molecular weight of 891.04 g/mol. Its IUPAC name is 2-[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-(2-carboxylatophenyl)propyl]benzoate.

Molecular Properties

Compound Name2-[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-(2-carboxylatophenyl)propyl]benzoate
PubChem CID131749872
Molecular FormulaC48H58O14S-2
Molecular Weight891.04 g/mol
Exact Mass890.36
IUPAC Name2-[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-(2-carboxylatophenyl)propyl]benzoate
SMILESC=C1[C@@H](C[C@@H]2O[C@H](C[C@H](Cc3ccccc3C(=O)[O-])c3ccccc3C(=O)[O-])[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCCOC(=O)C(C)(C)C)C[C@@]1(C)OC(=O)COC
InChIInChI=1S/C48H60O14S/c1-30-39(60-33(17-15-23-59-46(54)47(2,3)4)27-48(30,5)62-42(49)28-57-6)26-40-38(29-63(55,56)34-18-9-8-10-19-34)43(58-7)41(61-40)25-32(35-20-13-14-22-37(35)45(52)53)24-31-16-11-12-21-36(31)44(50)51/h8-14,16,18-22,32-33,38-41,43H,1,15,17,23-29H2,2-7H3,(H,50,51)(H,52,53)/p-2/t32-,33-,38-,39+,40-,41+,43+,48+/m0/s1
InChIKeyBKCREGFVJPUVFB-ROFLCMEESA-L
XLogP4.42
TPSA203.92 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.04
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-(2-carboxylatophenyl)propyl]benzoate with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-((benzoyloxy)methyl)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran-3,4,5-triyltribenzoate
CID 156044942
[2-(Benzenesulfonyl)-4,4,5-trimethoxy-2-methyl-5-oxo-1-phenylpentyl] benzoate
CID 15405993
methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate
CID 16079527
[6-(Benzenesulfinyl)-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 85298724
phenyl 2,3,4-tri-O-benzoyl-6-O-t-butyldiphenyl-1-thio-beta-d-galactopyranoside
CID 129713939
[(2R,3R,4R,5S)-5-(benzenesulfinyl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 134878376
[(2R,5S)-5-(benzenesulfinyl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073212
methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate
CID 139039426
[3,4,5-tribenzoyloxy-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl benzoate
CID 139248585
[3,4,5-tribenzoyloxy-6-[(R)-phenylsulfinyl]oxan-2-yl]methyl benzoate
CID 139248586
[2-(Acetyloxymethyl)-6-(benzenesulfinyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 139248587
methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1R)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate
CID 139263613

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-(2-carboxylatophenyl)propyl]benzoate?
The IUPAC name of 2-[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-(2-carboxylatophenyl)propyl]benzoate (CID 131749872) is 2-[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-(2-carboxylatophenyl)propyl]benzoate.
What is the SMILES notation for 2-[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-(2-carboxylatophenyl)propyl]benzoate?
The canonical SMILES for 2-[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-(2-carboxylatophenyl)propyl]benzoate is C=C1[C@@H](C[C@@H]2O[C@H](C[C@H](Cc3ccccc3C(=O)[O-])c3ccccc3C(=O)[O-])[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCCOC(=O)C(C)(C)C)C[C@@]1(C)OC(=O)COC.
What is the InChIKey of 2-[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-(2-carboxylatophenyl)propyl]benzoate?
The InChIKey is BKCREGFVJPUVFB-ROFLCMEESA-L. The full InChI is InChI=1S/C48H60O14S/c1-30-39(60-33(17-15-23-59-46(54)47(2,3)4)27-48(30,5)62-42(49)28-57-6)26-40-38(29-63(55,56)34-18-9-8-10-19-34)43(58-7)41(61-40)25-32(35-20-13-14-22-37(35)45(52)53)24-31-16-11-12-21-36(31)44(50)51/h8-14,16,18-22,32-33,38-41,43H,1,15,17,23-29H2,2-7H3,(H,50,51)(H,52,53)/p-2/t32-,33-,38-,39+,40-,41+,43+,48+/m0/s1.
What are the key properties of 2-[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-(2-carboxylatophenyl)propyl]benzoate?
2-[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-(2-carboxylatophenyl)propyl]benzoate has a molecular weight of 891.04 g/mol, XLogP of 4.42, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-(2-carboxylatophenyl)propyl]benzoate is sourced from PubChem (CID 131749872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).