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

C33H37FO4 — CID 70791261

IUPAC(2R,3R,4S,5R)-2-ethyl-6-[fluoro-[2-(oxolan-2-yl)phenyl]methylidene]-3-methyl-4,5-bis(phenylmethoxy)oxane
SMILESCC[C@H]1OC(=C(F)c2ccccc2C2CCCO2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C33H37FO4/c1-3-28-23(2)31(36-21-24-13-6-4-7-14-24)33(37-22-25-15-8-5-9-16-25)32(38-28)30(34)27-18-11-10-17-26(27)29-19-12-20-35-29/h4-11,13-18,23,28-29,31,33H,3,12,19-22H2,1-2H3/t23-,28-,29?,31+,33?/m1/s1
InChIKeyBKCOFYJYQXMAGM-VRJXSFDXSA-N
MW516.65 g/mol
LogP7.79
Rot. Bonds9

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

(2R,3R,4S,5R)-2-ethyl-6-[fluoro-[2-(oxolan-2-yl)phenyl]methylidene]-3-methyl-4,5-bis(phenylmethoxy)oxane (PubChem CID 70791261) has the molecular formula C33H37FO4 and a molecular weight of 516.65 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-ethyl-6-[fluoro-[2-(oxolan-2-yl)phenyl]methylidene]-3-methyl-4,5-bis(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-ethyl-6-[fluoro-[2-(oxolan-2-yl)phenyl]methylidene]-3-methyl-4,5-bis(phenylmethoxy)oxane
PubChem CID70791261
Molecular FormulaC33H37FO4
Molecular Weight516.65 g/mol
Exact Mass516.27
IUPAC Name(2R,3R,4S,5R)-2-ethyl-6-[fluoro-[2-(oxolan-2-yl)phenyl]methylidene]-3-methyl-4,5-bis(phenylmethoxy)oxane
SMILESCC[C@H]1OC(=C(F)c2ccccc2C2CCCO2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C33H37FO4/c1-3-28-23(2)31(36-21-24-13-6-4-7-14-24)33(37-22-25-15-8-5-9-16-25)32(38-28)30(34)27-18-11-10-17-26(27)29-19-12-20-35-29/h4-11,13-18,23,28-29,31,33H,3,12,19-22H2,1-2H3/t23-,28-,29?,31+,33?/m1/s1
InChIKeyBKCOFYJYQXMAGM-VRJXSFDXSA-N
XLogP7.79
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
(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
(2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid
CID 90441578
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371
(2R,3R,5R)-5-ethyl-3-methyl-4-phenylmethoxyoxolan-2-ol
CID 121322520
(2Z,3S,4R,5R)-2-(1-fluoroethylidene)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 71614064
(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid
CID 174153806
[(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
5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 20743032
dibenzyl [2-(oxolan-2-yl)phenyl]methyl borate
CID 162513629
(3S,4S,5R,6S)-2-(difluoromethylidene)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 162538393

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-ethyl-6-[fluoro-[2-(oxolan-2-yl)phenyl]methylidene]-3-methyl-4,5-bis(phenylmethoxy)oxane?
The IUPAC name of (2R,3R,4S,5R)-2-ethyl-6-[fluoro-[2-(oxolan-2-yl)phenyl]methylidene]-3-methyl-4,5-bis(phenylmethoxy)oxane (CID 70791261) is (2R,3R,4S,5R)-2-ethyl-6-[fluoro-[2-(oxolan-2-yl)phenyl]methylidene]-3-methyl-4,5-bis(phenylmethoxy)oxane.
What is the SMILES notation for (2R,3R,4S,5R)-2-ethyl-6-[fluoro-[2-(oxolan-2-yl)phenyl]methylidene]-3-methyl-4,5-bis(phenylmethoxy)oxane?
The canonical SMILES for (2R,3R,4S,5R)-2-ethyl-6-[fluoro-[2-(oxolan-2-yl)phenyl]methylidene]-3-methyl-4,5-bis(phenylmethoxy)oxane is CC[C@H]1OC(=C(F)c2ccccc2C2CCCO2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of (2R,3R,4S,5R)-2-ethyl-6-[fluoro-[2-(oxolan-2-yl)phenyl]methylidene]-3-methyl-4,5-bis(phenylmethoxy)oxane?
The InChIKey is BKCOFYJYQXMAGM-VRJXSFDXSA-N. The full InChI is InChI=1S/C33H37FO4/c1-3-28-23(2)31(36-21-24-13-6-4-7-14-24)33(37-22-25-15-8-5-9-16-25)32(38-28)30(34)27-18-11-10-17-26(27)29-19-12-20-35-29/h4-11,13-18,23,28-29,31,33H,3,12,19-22H2,1-2H3/t23-,28-,29?,31+,33?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-ethyl-6-[fluoro-[2-(oxolan-2-yl)phenyl]methylidene]-3-methyl-4,5-bis(phenylmethoxy)oxane?
(2R,3R,4S,5R)-2-ethyl-6-[fluoro-[2-(oxolan-2-yl)phenyl]methylidene]-3-methyl-4,5-bis(phenylmethoxy)oxane has a molecular weight of 516.65 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-ethyl-6-[fluoro-[2-(oxolan-2-yl)phenyl]methylidene]-3-methyl-4,5-bis(phenylmethoxy)oxane is sourced from PubChem (CID 70791261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).