[2-iodo-3-methoxy-4-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate

C28H28F3IO7S — CID 10963524

IUPAC[2-iodo-3-methoxy-4-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate
SMILESCOc1c([C@H]2C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](C)O2)ccc(OS(=O)(=O)C(F)(F)F)c1I
InChIInChI=1S/C28H28F3IO7S/c1-18-26(37-17-20-11-7-4-8-12-20)24(36-16-19-9-5-3-6-10-19)15-23(38-18)21-13-14-22(25(32)27(21)35-2)39-40(33,34)28(29,30)31/h3-14,18,23-24,26H,15-17H2,1-2H3/t18-,23-,24-,26-/m1/s1
InChIKeyQXSRQZNLOWKSOI-OQXOQRCNSA-N
MW692.49 g/mol
LogP6.55
Rot. Bonds10

About [2-iodo-3-methoxy-4-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate

[2-iodo-3-methoxy-4-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 10963524) has the molecular formula C28H28F3IO7S and a molecular weight of 692.49 g/mol. Its IUPAC name is [2-iodo-3-methoxy-4-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-iodo-3-methoxy-4-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID10963524
Molecular FormulaC28H28F3IO7S
Molecular Weight692.49 g/mol
Exact Mass692.06
IUPAC Name[2-iodo-3-methoxy-4-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate
SMILESCOc1c([C@H]2C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](C)O2)ccc(OS(=O)(=O)C(F)(F)F)c1I
InChIInChI=1S/C28H28F3IO7S/c1-18-26(37-17-20-11-7-4-8-12-20)24(36-16-19-9-5-3-6-10-19)15-23(38-18)21-13-14-22(25(32)27(21)35-2)39-40(33,34)28(29,30)31/h3-14,18,23-24,26H,15-17H2,1-2H3/t18-,23-,24-,26-/m1/s1
InChIKeyQXSRQZNLOWKSOI-OQXOQRCNSA-N
XLogP6.55
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.49
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3,9,10,11-Tetramethoxy-5,7-dihydrodibenzo[c,e]oxepin-4-yl trifluoromethanesulfonate
CID 24959805
4-Biphenylyl(2,4,6-trimethoxyphenyl)iodonium Trifluoromethanesulfonate
CID 132274944
[6-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate
CID 10887440
[2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate
CID 11734717
[6-[(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-[(1S)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate
CID 15168584
[2-iodo-3-methoxy-4-[(2R,4R,5R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate
CID 135035260
[4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate
CID 146161959
From (d)-tocopherol
CID 172643832
1-Deoxy-2,3,4,6-tetra-O-benzyl-1-(2,4-dimethoxyphenyl)-beta-D-glucopyranose
CID 13845546
5-Methoxy-2-(3-methoxybenzyl)phenyl trifluoromethanesulfonate
CID 11394754
5-Methoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl trifluoromethanesulfonate
CID 11429224
[2-Ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenyl] methanesulfonate
CID 22089065

Frequently Asked Questions

What is the IUPAC name of [2-iodo-3-methoxy-4-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-iodo-3-methoxy-4-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate (CID 10963524) is [2-iodo-3-methoxy-4-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-iodo-3-methoxy-4-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-iodo-3-methoxy-4-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate is COc1c([C@H]2C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](C)O2)ccc(OS(=O)(=O)C(F)(F)F)c1I.
What is the InChIKey of [2-iodo-3-methoxy-4-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is QXSRQZNLOWKSOI-OQXOQRCNSA-N. The full InChI is InChI=1S/C28H28F3IO7S/c1-18-26(37-17-20-11-7-4-8-12-20)24(36-16-19-9-5-3-6-10-19)15-23(38-18)21-13-14-22(25(32)27(21)35-2)39-40(33,34)28(29,30)31/h3-14,18,23-24,26H,15-17H2,1-2H3/t18-,23-,24-,26-/m1/s1.
What are the key properties of [2-iodo-3-methoxy-4-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate?
[2-iodo-3-methoxy-4-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 692.49 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-3-methoxy-4-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10963524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).