(1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane

C18H26O3 — CID 100964570

IUPAC(1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
SMILESCOc1ccc(CO[C@H]2C[C@@]3(C)CC[C@@H]2C(C)(C)O3)cc1
InChIInChI=1S/C18H26O3/c1-17(2)15-9-10-18(3,21-17)11-16(15)20-12-13-5-7-14(19-4)8-6-13/h5-8,15-16H,9-12H2,1-4H3/t15-,16-,18+/m0/s1
InChIKeyPGJDKCDNIXYJCK-XYJFISCASA-N
MW290.40 g/mol
LogP3.95
Rot. Bonds4

About (1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane

(1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane (PubChem CID 100964570) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
PubChem CID100964570
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
SMILESCOc1ccc(CO[C@H]2C[C@@]3(C)CC[C@@H]2C(C)(C)O3)cc1
InChIInChI=1S/C18H26O3/c1-17(2)15-9-10-18(3,21-17)11-16(15)20-12-13-5-7-14(19-4)8-6-13/h5-8,15-16H,9-12H2,1-4H3/t15-,16-,18+/m0/s1
InChIKeyPGJDKCDNIXYJCK-XYJFISCASA-N
XLogP3.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane with MolForge

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Related Compounds

[(2R,5R)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-5-methyloxolan-2-yl]methanol
CID 53465513
3-[(4-methoxyphenyl)methoxy]-1-oxa-8-azaspiro[4.5]decane
CID 102930200
(1R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-ol
CID 130741525
trans-(1R,2R)-2-[(4-methoxyphenyl)methoxy]cycloheptan-1-ol
CID 16720719
2-[(4-methoxyphenyl)methoxy]cyclopentan-1-amine
CID 62109751
(1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 70442191
[(1R,2S,5R)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]methanol
CID 10789658
(1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane
CID 102341059
[(2R,3R,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11365130
(2R,4R,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-ol
CID 171124705
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(2S,3S)-2-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]oxirane
CID 100966838

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane?
The IUPAC name of (1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane (CID 100964570) is (1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane.
What is the SMILES notation for (1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane?
The canonical SMILES for (1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane is COc1ccc(CO[C@H]2C[C@@]3(C)CC[C@@H]2C(C)(C)O3)cc1.
What is the InChIKey of (1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane?
The InChIKey is PGJDKCDNIXYJCK-XYJFISCASA-N. The full InChI is InChI=1S/C18H26O3/c1-17(2)15-9-10-18(3,21-17)11-16(15)20-12-13-5-7-14(19-4)8-6-13/h5-8,15-16H,9-12H2,1-4H3/t15-,16-,18+/m0/s1.
What are the key properties of (1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane?
(1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane has a molecular weight of 290.40 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane is sourced from PubChem (CID 100964570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).