(1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane

C17H24O3 — CID 67906969

IUPAC(1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane
SMILESCO[C@@]12CCC[C@@](C)(O1)[C@@H](OCc1ccccc1)CC2
InChIInChI=1S/C17H24O3/c1-16-10-6-11-17(18-2,20-16)12-9-15(16)19-13-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyYHDNNGINPAZUFY-BBWFWOEESA-N
MW276.38 g/mol
LogP3.67
Rot. Bonds4

About (1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane

(1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane (PubChem CID 67906969) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane
PubChem CID67906969
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane
SMILESCO[C@@]12CCC[C@@](C)(O1)[C@@H](OCc1ccccc1)CC2
InChIInChI=1S/C17H24O3/c1-16-10-6-11-17(18-2,20-16)12-9-15(16)19-13-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyYHDNNGINPAZUFY-BBWFWOEESA-N
XLogP3.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2R)-2-methoxy-2-methylcyclopentyl]oxymethylbenzene
CID 101022105
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
(1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
CID 10543686
(2,2,6,6-tetramethylcyclohexyl)oxymethylbenzene
CID 121352123
(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile
CID 70442331
2-[(2,6-difluorophenyl)methoxy]-1,5-dimethyl-9-oxabicyclo[3.3.1]nonane
CID 67937602
(3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol
CID 11311604
(1R,2S,4R,5R)-4-methoxy-1-methyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 170851119
(4R)-3,3-dimethyl-4-phenylmethoxyoxolane
CID 68901005
6',12'-Bis(benzyloxy)-dispiro(cyclohexane-1,3'-{2',4',8',10'-tetraoxatricyclo[7.4.3.0.0~7,11~]dodecane}-9',1''-cyclohexane)
CID 5051546
benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate
CID 70456066

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane?
The IUPAC name of (1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane (CID 67906969) is (1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane?
The canonical SMILES for (1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane is CO[C@@]12CCC[C@@](C)(O1)[C@@H](OCc1ccccc1)CC2.
What is the InChIKey of (1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane?
The InChIKey is YHDNNGINPAZUFY-BBWFWOEESA-N. The full InChI is InChI=1S/C17H24O3/c1-16-10-6-11-17(18-2,20-16)12-9-15(16)19-13-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3/t15-,16+,17-/m0/s1.
What are the key properties of (1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane?
(1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane has a molecular weight of 276.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane is sourced from PubChem (CID 67906969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).