2-[(1R,2R,4S,5R)-4-[(3S,4S,5R)-5-(2-benzoyloxyethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]oxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl benzoate

C33H34O11S — CID 23244691

IUPAC2-[(1R,2R,4S,5R)-4-[(3S,4S,5R)-5-(2-benzoyloxyethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]oxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl benzoate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](CCOC(=O)c4ccccc4)[C@H]4O[C@@H]34)CO[C@@H]2CCOC(=O)c2ccccc2)cc1
InChIInChI=1S/C33H34O11S/c1-21-12-14-24(15-13-21)45(36,37)44-28-25(16-18-38-31(34)22-8-4-2-5-9-22)40-20-27(28)42-33-30-29(43-30)26(41-33)17-19-39-32(35)23-10-6-3-7-11-23/h2-15,25-30,33H,16-20H2,1H3/t25-,26-,27+,28+,29-,30-,33+/m1/s1
InChIKeyRMTSRYQDPZPQBR-LWBSJKQRSA-N
MW638.69 g/mol
LogP3.84
Rot. Bonds13

About 2-[(1R,2R,4S,5R)-4-[(3S,4S,5R)-5-(2-benzoyloxyethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]oxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl benzoate

2-[(1R,2R,4S,5R)-4-[(3S,4S,5R)-5-(2-benzoyloxyethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]oxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl benzoate (PubChem CID 23244691) has the molecular formula C33H34O11S and a molecular weight of 638.69 g/mol. Its IUPAC name is 2-[(1R,2R,4S,5R)-4-[(3S,4S,5R)-5-(2-benzoyloxyethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]oxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[(1R,2R,4S,5R)-4-[(3S,4S,5R)-5-(2-benzoyloxyethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]oxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl benzoate
PubChem CID23244691
Molecular FormulaC33H34O11S
Molecular Weight638.69 g/mol
Exact Mass638.18
IUPAC Name2-[(1R,2R,4S,5R)-4-[(3S,4S,5R)-5-(2-benzoyloxyethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]oxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl benzoate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](CCOC(=O)c4ccccc4)[C@H]4O[C@@H]34)CO[C@@H]2CCOC(=O)c2ccccc2)cc1
InChIInChI=1S/C33H34O11S/c1-21-12-14-24(15-13-21)45(36,37)44-28-25(16-18-38-31(34)22-8-4-2-5-9-22)40-20-27(28)42-33-30-29(43-30)26(41-33)17-19-39-32(35)23-10-6-3-7-11-23/h2-15,25-30,33H,16-20H2,1H3/t25-,26-,27+,28+,29-,30-,33+/m1/s1
InChIKeyRMTSRYQDPZPQBR-LWBSJKQRSA-N
XLogP3.84
TPSA136.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171124167
[(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171126760
[5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171125107
[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate
CID 139633323
[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
CID 171126549
[(2S,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171123994
[(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171126341
[(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
CID 171126996
[(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
CID 171125899
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214
[(2S,4R,5R,6R)-3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl] 4-methylbenzenesulfonate
CID 25082401
[(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
CID 98172323

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S,5R)-4-[(3S,4S,5R)-5-(2-benzoyloxyethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]oxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl benzoate?
The IUPAC name of 2-[(1R,2R,4S,5R)-4-[(3S,4S,5R)-5-(2-benzoyloxyethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]oxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl benzoate (CID 23244691) is 2-[(1R,2R,4S,5R)-4-[(3S,4S,5R)-5-(2-benzoyloxyethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]oxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl benzoate.
What is the SMILES notation for 2-[(1R,2R,4S,5R)-4-[(3S,4S,5R)-5-(2-benzoyloxyethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]oxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl benzoate?
The canonical SMILES for 2-[(1R,2R,4S,5R)-4-[(3S,4S,5R)-5-(2-benzoyloxyethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]oxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl benzoate is Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](CCOC(=O)c4ccccc4)[C@H]4O[C@@H]34)CO[C@@H]2CCOC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[(1R,2R,4S,5R)-4-[(3S,4S,5R)-5-(2-benzoyloxyethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]oxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl benzoate?
The InChIKey is RMTSRYQDPZPQBR-LWBSJKQRSA-N. The full InChI is InChI=1S/C33H34O11S/c1-21-12-14-24(15-13-21)45(36,37)44-28-25(16-18-38-31(34)22-8-4-2-5-9-22)40-20-27(28)42-33-30-29(43-30)26(41-33)17-19-39-32(35)23-10-6-3-7-11-23/h2-15,25-30,33H,16-20H2,1H3/t25-,26-,27+,28+,29-,30-,33+/m1/s1.
What are the key properties of 2-[(1R,2R,4S,5R)-4-[(3S,4S,5R)-5-(2-benzoyloxyethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]oxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl benzoate?
2-[(1R,2R,4S,5R)-4-[(3S,4S,5R)-5-(2-benzoyloxyethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]oxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl benzoate has a molecular weight of 638.69 g/mol, XLogP of 3.84, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4S,5R)-4-[(3S,4S,5R)-5-(2-benzoyloxyethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]oxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl benzoate is sourced from PubChem (CID 23244691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).