(2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane

C29H59FO6 — CID 158516465

IUPAC(2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane
SMILESC.C.CC(C)OC[C@@]12CC[C@@H]([C@H](C)O1)[C@@H]2OC(C)C.CC(C)OC[C@H]1OC[C@@H](C)[C@H](F)[C@@H]1OC(C)C
InChIInChI=1S/C14H26O3.C13H25FO3.2CH4/c1-9(2)15-8-14-7-6-12(11(5)17-14)13(14)16-10(3)4;1-8(2)15-7-11-13(17-9(3)4)12(14)10(5)6-16-11;;/h9-13H,6-8H2,1-5H3;8-13H,6-7H2,1-5H3;2*1H4/t11-,12-,13-,14+;10-,11-,12+,13-;;/m01../s1
InChIKeyHLRNWBCOZXHYNR-STMMRVOSSA-N
MW522.78 g/mol
LogP6.62
Rot. Bonds10

About (2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane

(2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane (PubChem CID 158516465) has the molecular formula C29H59FO6 and a molecular weight of 522.78 g/mol. Its IUPAC name is (2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane
PubChem CID158516465
Molecular FormulaC29H59FO6
Molecular Weight522.78 g/mol
Exact Mass522.43
IUPAC Name(2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane
SMILESC.C.CC(C)OC[C@@]12CC[C@@H]([C@H](C)O1)[C@@H]2OC(C)C.CC(C)OC[C@H]1OC[C@@H](C)[C@H](F)[C@@H]1OC(C)C
InChIInChI=1S/C14H26O3.C13H25FO3.2CH4/c1-9(2)15-8-14-7-6-12(11(5)17-14)13(14)16-10(3)4;1-8(2)15-7-11-13(17-9(3)4)12(14)10(5)6-16-11;;/h9-13H,6-8H2,1-5H3;8-13H,6-7H2,1-5H3;2*1H4/t11-,12-,13-,14+;10-,11-,12+,13-;;/m01../s1
InChIKeyHLRNWBCOZXHYNR-STMMRVOSSA-N
XLogP6.62
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane
CID 159628837
(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane
CID 159551795
(2R,3R)-4-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxolane
CID 159866983
(1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane;(1S,3S,4R)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane
CID 164948264
(3R,4R,5R)-3-fluoro-2-propan-2-yl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane
CID 153278394
(1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane
CID 164948265
[(3R,7S)-7-[hydroxy-[[(3R,7S)-3-methyl-7-propan-2-yloxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphoryl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(3R,7S)-3-methyl-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate
CID 157113260
(2R,3R,4S,5R,6R)-2-bromo-3,4,5-tri(propan-2-yloxy)-6-(propan-2-yloxymethyl)oxan-2-ol
CID 70613731
(1R,3S,4R)-7-dimethylphosphoryloxy-1-(methoxymethyl)-3-methyl-2-oxabicyclo[2.2.1]heptane
CID 162164576
(1S,5R,7S,8S)-8-methoxy-5-(methoxymethyl)-7-methyl-6-oxabicyclo[3.2.1]octane
CID 90128314
(2R,3S)-3-methoxy-4-propan-2-yloxy-2-(propan-2-yloxymethyl)oxolane
CID 177259803
9-methoxy-6-(methoxymethyl)-8-methyl-7-oxabicyclo[4.2.1]nonane
CID 167547824

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of (2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane (CID 158516465) is (2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane is C.C.CC(C)OC[C@@]12CC[C@@H]([C@H](C)O1)[C@@H]2OC(C)C.CC(C)OC[C@H]1OC[C@@H](C)[C@H](F)[C@@H]1OC(C)C.
What is the InChIKey of (2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane?
The InChIKey is HLRNWBCOZXHYNR-STMMRVOSSA-N. The full InChI is InChI=1S/C14H26O3.C13H25FO3.2CH4/c1-9(2)15-8-14-7-6-12(11(5)17-14)13(14)16-10(3)4;1-8(2)15-7-11-13(17-9(3)4)12(14)10(5)6-16-11;;/h9-13H,6-8H2,1-5H3;8-13H,6-7H2,1-5H3;2*1H4/t11-,12-,13-,14+;10-,11-,12+,13-;;/m01../s1.
What are the key properties of (2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane?
(2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane has a molecular weight of 522.78 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 158516465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).