(2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane

C19H35FO4 — CID 67522411

IUPAC(2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane
SMILESC=C1O[C@H](COCCCC)[C@@H](OCCCC)[C@@H](F)[C@H]1OCCCC
InChIInChI=1S/C19H35FO4/c1-5-8-11-21-14-16-19(23-13-10-7-3)17(20)18(15(4)24-16)22-12-9-6-2/h16-19H,4-14H2,1-3H3/t16-,17+,18+,19-/m1/s1
InChIKeyYGXXTYCIMKBCOL-YDZRNGNQSA-N
MW346.48 g/mol
LogP4.42
Rot. Bonds13

About (2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane

(2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane (PubChem CID 67522411) has the molecular formula C19H35FO4 and a molecular weight of 346.48 g/mol. Its IUPAC name is (2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane.

Molecular Properties

Compound Name(2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane
PubChem CID67522411
Molecular FormulaC19H35FO4
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name(2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane
SMILESC=C1O[C@H](COCCCC)[C@@H](OCCCC)[C@@H](F)[C@H]1OCCCC
InChIInChI=1S/C19H35FO4/c1-5-8-11-21-14-16-19(23-13-10-7-3)17(20)18(15(4)24-16)22-12-9-6-2/h16-19H,4-14H2,1-3H3/t16-,17+,18+,19-/m1/s1
InChIKeyYGXXTYCIMKBCOL-YDZRNGNQSA-N
XLogP4.42
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane
CID 70793086
(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane
CID 173475707
(3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde
CID 89032568
(2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane
CID 88974703
[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
CID 90339252
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142
3,4,5-tris(methoxymethoxy)-2-(methoxymethoxymethyl)-6-methylideneoxane
CID 73196468
4-amino-1-[(2R,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]-5-(butoxymethyl)pyrimidin-2-one
CID 90339254
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
(2R,3S,4R,5S)-3-butoxy-2-(butoxymethyl)-5-methoxy-4-methyloxolane
CID 71048290
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane?
The IUPAC name of (2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane (CID 67522411) is (2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane.
What is the SMILES notation for (2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane?
The canonical SMILES for (2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane is C=C1O[C@H](COCCCC)[C@@H](OCCCC)[C@@H](F)[C@H]1OCCCC.
What is the InChIKey of (2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane?
The InChIKey is YGXXTYCIMKBCOL-YDZRNGNQSA-N. The full InChI is InChI=1S/C19H35FO4/c1-5-8-11-21-14-16-19(23-13-10-7-3)17(20)18(15(4)24-16)22-12-9-6-2/h16-19H,4-14H2,1-3H3/t16-,17+,18+,19-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane?
(2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane has a molecular weight of 346.48 g/mol, XLogP of 4.42, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane is sourced from PubChem (CID 67522411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).