(3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one

C45H52F2O7 — CID 123693532

IUPAC(3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one
SMILESCC[C@H]1OC(=C(F)F)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1C.CC[C@H]1OC(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C
InChIInChI=1S/C23H26F2O3.C22H26O4/c1-3-19-16(2)20(26-14-17-10-6-4-7-11-17)21(22(28-19)23(24)25)27-15-18-12-8-5-9-13-18;1-3-19-16(2)20(24-14-17-10-6-4-7-11-17)21(22(23)26-19)25-15-18-12-8-5-9-13-18/h4-13,16,19-21H,3,14-15H2,1-2H3;4-13,16,19-21H,3,14-15H2,1-2H3/t16?,19-,20+,21-;16-,19+,20-,21+/m10/s1
InChIKeyGRRXDGKGQBVBTF-TVRXBZIJSA-N
MW742.90 g/mol
LogP9.84
Rot. Bonds14

About (3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one

(3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one (PubChem CID 123693532) has the molecular formula C45H52F2O7 and a molecular weight of 742.90 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one
PubChem CID123693532
Molecular FormulaC45H52F2O7
Molecular Weight742.90 g/mol
Exact Mass742.37
IUPAC Name(3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one
SMILESCC[C@H]1OC(=C(F)F)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1C.CC[C@H]1OC(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C
InChIInChI=1S/C23H26F2O3.C22H26O4/c1-3-19-16(2)20(26-14-17-10-6-4-7-11-17)21(22(28-19)23(24)25)27-15-18-12-8-5-9-13-18;1-3-19-16(2)20(24-14-17-10-6-4-7-11-17)21(22(23)26-19)25-15-18-12-8-5-9-13-18/h4-13,16,19-21H,3,14-15H2,1-2H3;4-13,16,19-21H,3,14-15H2,1-2H3/t16?,19-,20+,21-;16-,19+,20-,21+/m10/s1
InChIKeyGRRXDGKGQBVBTF-TVRXBZIJSA-N
XLogP9.84
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.90
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one with MolForge

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Related Compounds

(3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
CID 70791266
(2R,3R,4S,5R)-2-ethyl-6-[fluoro-[2-(oxolan-2-yl)phenyl]methylidene]-3-methyl-4,5-bis(phenylmethoxy)oxane
CID 70791261
(2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid
CID 90441578
(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 164662534
(3S,4S,5R,6S)-2-(difluoromethylidene)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 162538393
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
(3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one
CID 134866923
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
(2Z,3S,4R,5R)-2-(1-fluoroethylidene)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 71614064
methyl (2S)-2-hydroxy-2-[(2R,3S,4R)-5-oxo-3,4-bis(phenylmethoxy)oxolan-2-yl]acetate
CID 102573561
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one?
The IUPAC name of (3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one (CID 123693532) is (3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one.
What is the SMILES notation for (3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one?
The canonical SMILES for (3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one is CC[C@H]1OC(=C(F)F)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1C.CC[C@H]1OC(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.
What is the InChIKey of (3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one?
The InChIKey is GRRXDGKGQBVBTF-TVRXBZIJSA-N. The full InChI is InChI=1S/C23H26F2O3.C22H26O4/c1-3-19-16(2)20(26-14-17-10-6-4-7-11-17)21(22(28-19)23(24)25)27-15-18-12-8-5-9-13-18;1-3-19-16(2)20(24-14-17-10-6-4-7-11-17)21(22(23)26-19)25-15-18-12-8-5-9-13-18/h4-13,16,19-21H,3,14-15H2,1-2H3;4-13,16,19-21H,3,14-15H2,1-2H3/t16?,19-,20+,21-;16-,19+,20-,21+/m10/s1.
What are the key properties of (3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one?
(3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one has a molecular weight of 742.90 g/mol, XLogP of 9.84, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one is sourced from PubChem (CID 123693532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).