(3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane

C23H26BrFO3 — CID 70791266

IUPAC(3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
SMILESCC[C@H]1OC(=C(F)Br)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1C
InChIInChI=1S/C23H26BrFO3/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/h4-13,16,19-21H,3,14-15H2,1-2H3/t16?,19-,20+,21-/m1/s1
InChIKeyUKLBDZGRIWHYKY-QNKZKCNHSA-N
MW449.36 g/mol
LogP6.14
Rot. Bonds7

About (3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane

(3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane (PubChem CID 70791266) has the molecular formula C23H26BrFO3 and a molecular weight of 449.36 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
PubChem CID70791266
Molecular FormulaC23H26BrFO3
Molecular Weight449.36 g/mol
Exact Mass448.10
IUPAC Name(3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
SMILESCC[C@H]1OC(=C(F)Br)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1C
InChIInChI=1S/C23H26BrFO3/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/h4-13,16,19-21H,3,14-15H2,1-2H3/t16?,19-,20+,21-/m1/s1
InChIKeyUKLBDZGRIWHYKY-QNKZKCNHSA-N
XLogP6.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.36
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane with MolForge

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Related Compounds

(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
(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
(2Z,3S,4R,5R)-2-(1-fluoroethylidene)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 71614064
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371
[(3R,4R,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]methanol
CID 174153826
(2R,3R,5S)-2-ethyl-5-fluoro-4-methyl-3-phenylmethoxyoxolane
CID 122695335
(2R,3R,5R)-5-ethyl-3-methyl-4-phenylmethoxyoxolan-2-ol
CID 121322520
(3S,4S,5R,6S)-2-(difluoromethylidene)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 162538393
(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid
CID 174153806
(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane
CID 118175464
(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane
CID 118175463

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane?
The IUPAC name of (3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane (CID 70791266) is (3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane.
What is the SMILES notation for (3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane?
The canonical SMILES for (3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane is CC[C@H]1OC(=C(F)Br)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1C.
What is the InChIKey of (3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane?
The InChIKey is UKLBDZGRIWHYKY-QNKZKCNHSA-N. The full InChI is InChI=1S/C23H26BrFO3/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/h4-13,16,19-21H,3,14-15H2,1-2H3/t16?,19-,20+,21-/m1/s1.
What are the key properties of (3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane?
(3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane has a molecular weight of 449.36 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane is sourced from PubChem (CID 70791266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).