(1R,3S,4R)-7-dimethylphosphoryloxy-1-(methoxymethyl)-3-methyl-2-oxabicyclo[2.2.1]heptane

C11H21O4P — CID 162164576

IUPAC(1R,3S,4R)-7-dimethylphosphoryloxy-1-(methoxymethyl)-3-methyl-2-oxabicyclo[2.2.1]heptane
SMILESCOC[C@]12CC[C@@H](C1OP(C)(C)=O)[C@H](C)O2
InChIInChI=1S/C11H21O4P/c1-8-9-5-6-11(14-8,7-13-2)10(9)15-16(3,4)12/h8-10H,5-7H2,1-4H3/t8-,9+,10?,11+/m0/s1
InChIKeyLKXWYOXZVMJOPT-FPTZPQHFSA-N
MW248.26 g/mol
LogP2.12
Rot. Bonds4

About (1R,3S,4R)-7-dimethylphosphoryloxy-1-(methoxymethyl)-3-methyl-2-oxabicyclo[2.2.1]heptane

(1R,3S,4R)-7-dimethylphosphoryloxy-1-(methoxymethyl)-3-methyl-2-oxabicyclo[2.2.1]heptane (PubChem CID 162164576) has the molecular formula C11H21O4P and a molecular weight of 248.26 g/mol. Its IUPAC name is (1R,3S,4R)-7-dimethylphosphoryloxy-1-(methoxymethyl)-3-methyl-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3S,4R)-7-dimethylphosphoryloxy-1-(methoxymethyl)-3-methyl-2-oxabicyclo[2.2.1]heptane
PubChem CID162164576
Molecular FormulaC11H21O4P
Molecular Weight248.26 g/mol
Exact Mass248.12
IUPAC Name(1R,3S,4R)-7-dimethylphosphoryloxy-1-(methoxymethyl)-3-methyl-2-oxabicyclo[2.2.1]heptane
SMILESCOC[C@]12CC[C@@H](C1OP(C)(C)=O)[C@H](C)O2
InChIInChI=1S/C11H21O4P/c1-8-9-5-6-11(14-8,7-13-2)10(9)15-16(3,4)12/h8-10H,5-7H2,1-4H3/t8-,9+,10?,11+/m0/s1
InChIKeyLKXWYOXZVMJOPT-FPTZPQHFSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,7S,8S)-8-methoxy-5-(methoxymethyl)-7-methyl-6-oxabicyclo[3.2.1]octane
CID 90128314
9-methoxy-6-(methoxymethyl)-8-methyl-7-oxabicyclo[4.2.1]nonane
CID 167547824
(1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane
CID 159628837
CID 153035258
CID 153035258
CID 159520022
CID 159520022
[(1S,3S,4R)-1-(methoxymethyl)-3-tritio-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
CID 140619363
(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
(1R,5R,7S)-8-[tert-butyl(methyl)phosphoryl]oxy-7-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-2,6-dioxabicyclo[3.2.1]octane
CID 174097766
CID 159070076
CID 159070076
CID 159070075
CID 159070075
5-methoxy-8-(methoxymethyl)-7-methyl-6-oxabicyclo[3.2.1]octane
CID 121443852
1-[1-(methoxymethyl)-2-methylcyclopentyl]-3-methylbutan-1-one
CID 67427162

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-7-dimethylphosphoryloxy-1-(methoxymethyl)-3-methyl-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3S,4R)-7-dimethylphosphoryloxy-1-(methoxymethyl)-3-methyl-2-oxabicyclo[2.2.1]heptane (CID 162164576) is (1R,3S,4R)-7-dimethylphosphoryloxy-1-(methoxymethyl)-3-methyl-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3S,4R)-7-dimethylphosphoryloxy-1-(methoxymethyl)-3-methyl-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3S,4R)-7-dimethylphosphoryloxy-1-(methoxymethyl)-3-methyl-2-oxabicyclo[2.2.1]heptane is COC[C@]12CC[C@@H](C1OP(C)(C)=O)[C@H](C)O2.
What is the InChIKey of (1R,3S,4R)-7-dimethylphosphoryloxy-1-(methoxymethyl)-3-methyl-2-oxabicyclo[2.2.1]heptane?
The InChIKey is LKXWYOXZVMJOPT-FPTZPQHFSA-N. The full InChI is InChI=1S/C11H21O4P/c1-8-9-5-6-11(14-8,7-13-2)10(9)15-16(3,4)12/h8-10H,5-7H2,1-4H3/t8-,9+,10?,11+/m0/s1.
What are the key properties of (1R,3S,4R)-7-dimethylphosphoryloxy-1-(methoxymethyl)-3-methyl-2-oxabicyclo[2.2.1]heptane?
(1R,3S,4R)-7-dimethylphosphoryloxy-1-(methoxymethyl)-3-methyl-2-oxabicyclo[2.2.1]heptane has a molecular weight of 248.26 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-7-dimethylphosphoryloxy-1-(methoxymethyl)-3-methyl-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 162164576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).