2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate

C29H36F2O7 — CID 118175457

IUPAC2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate
SMILESCC[C@H]1O[C@@H](C(F)(F)C(C)(C)OC(=O)C(=O)OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C
InChIInChI=1S/C29H36F2O7/c1-6-22-19(2)23(35-17-20-13-9-7-10-14-20)24(36-18-21-15-11-8-12-16-21)25(37-22)29(30,31)28(3,4)38-27(33)26(32)34-5/h7-16,19,22-25H,6,17-18H2,1-5H3/t19-,22+,23-,24+,25+/m0/s1
InChIKeyCMJMQVRVCSRLJO-WJYDCKGNSA-N
MW534.60 g/mol
LogP5.10
Rot. Bonds10

About 2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate

2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate (PubChem CID 118175457) has the molecular formula C29H36F2O7 and a molecular weight of 534.60 g/mol. Its IUPAC name is 2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate
PubChem CID118175457
Molecular FormulaC29H36F2O7
Molecular Weight534.60 g/mol
Exact Mass534.24
IUPAC Name2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate
SMILESCC[C@H]1O[C@@H](C(F)(F)C(C)(C)OC(=O)C(=O)OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C
InChIInChI=1S/C29H36F2O7/c1-6-22-19(2)23(35-17-20-13-9-7-10-14-20)24(36-18-21-15-11-8-12-16-21)25(37-22)29(30,31)28(3,4)38-27(33)26(32)34-5/h7-16,19,22-25H,6,17-18H2,1-5H3/t19-,22+,23-,24+,25+/m0/s1
InChIKeyCMJMQVRVCSRLJO-WJYDCKGNSA-N
XLogP5.10
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate with MolForge

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Related Compounds

bis((2R,3R,4S,5S,6R)-2-(1,1-difluoro-2,2-dimethylpropyl)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane);(2R,3R,4S,5R,6R)-2-(1,1-difluoro-2,2-dimethylpropyl)-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(1,1-difluoro-2-methylpropyl)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(2R,3R,4S,5R,6R)-2-(1,1-difluoro-2-methylpropyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 159395703
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371
1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 2-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroacetate
CID 157419233
[(3S,4R,5R,6R)-6-ethyl-2-hydroxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885722
(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane
CID 118175464
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane
CID 118175463
(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid
CID 174153806
(2R,3R,5R)-5-ethyl-3-methyl-4-phenylmethoxyoxolan-2-ol
CID 121322520
(2R,3R,5S)-2-ethyl-5-fluoro-4-methyl-3-phenylmethoxyoxolane
CID 122695335
1,1-difluoro-2-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propan-2-ol
CID 71513608
methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 90874462

Frequently Asked Questions

What is the IUPAC name of 2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate (CID 118175457) is 2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate is CC[C@H]1O[C@@H](C(F)(F)C(C)(C)OC(=O)C(=O)OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.
What is the InChIKey of 2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate?
The InChIKey is CMJMQVRVCSRLJO-WJYDCKGNSA-N. The full InChI is InChI=1S/C29H36F2O7/c1-6-22-19(2)23(35-17-20-13-9-7-10-14-20)24(36-18-21-15-11-8-12-16-21)25(37-22)29(30,31)28(3,4)38-27(33)26(32)34-5/h7-16,19,22-25H,6,17-18H2,1-5H3/t19-,22+,23-,24+,25+/m0/s1.
What are the key properties of 2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate?
2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate has a molecular weight of 534.60 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate is sourced from PubChem (CID 118175457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).