[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate

C34H38F2O8S — CID 10897557

IUPAC[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)OC2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2(F)F)c(C(C)C)c1
InChIInChI=1S/C34H38F2O8S/c1-20(2)25-17-26(21(3)4)29(27(18-25)22(5)6)45(39,40)44-33-34(35,36)30(43-32(38)24-15-11-8-12-16-24)28(42-33)19-41-31(37)23-13-9-7-10-14-23/h7-18,20-22,28,30,33H,19H2,1-6H3/t28-,30-,33?/m1/s1
InChIKeyCVTIRNYQSXDBTP-PCGYVIRFSA-N
MW644.73 g/mol
LogP7.20
Rot. Bonds11

About [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate

[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate (PubChem CID 10897557) has the molecular formula C34H38F2O8S and a molecular weight of 644.73 g/mol. Its IUPAC name is [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate
PubChem CID10897557
Molecular FormulaC34H38F2O8S
Molecular Weight644.73 g/mol
Exact Mass644.23
IUPAC Name[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)OC2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2(F)F)c(C(C)C)c1
InChIInChI=1S/C34H38F2O8S/c1-20(2)25-17-26(21(3)4)29(27(18-25)22(5)6)45(39,40)44-33-34(35,36)30(43-32(38)24-15-11-8-12-16-24)28(42-33)19-41-31(37)23-13-9-7-10-14-23/h7-18,20-22,28,30,33H,19H2,1-6H3/t28-,30-,33?/m1/s1
InChIKeyCVTIRNYQSXDBTP-PCGYVIRFSA-N
XLogP7.20
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate
CID 87481200
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
CID 118930469
[(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate
CID 88552204
[(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid
CID 87549736
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
[(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate
CID 139537448
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate (CID 10897557) is [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate is CC(C)c1cc(C(C)C)c(S(=O)(=O)OC2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2(F)F)c(C(C)C)c1.
What is the InChIKey of [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is CVTIRNYQSXDBTP-PCGYVIRFSA-N. The full InChI is InChI=1S/C34H38F2O8S/c1-20(2)25-17-26(21(3)4)29(27(18-25)22(5)6)45(39,40)44-33-34(35,36)30(43-32(38)24-15-11-8-12-16-24)28(42-33)19-41-31(37)23-13-9-7-10-14-23/h7-18,20-22,28,30,33H,19H2,1-6H3/t28-,30-,33?/m1/s1.
What are the key properties of [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate?
[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 644.73 g/mol, XLogP of 7.20, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10897557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).