(1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C18H26O3 — CID 70442191

IUPAC(1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCOc1ccc(CO[C@H]2C[C@]3(C(C)C)CC[C@@]2(C)O3)cc1
InChIInChI=1S/C18H26O3/c1-13(2)18-10-9-17(3,21-18)16(11-18)20-12-14-5-7-15(19-4)8-6-14/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m0/s1
InChIKeyCJYUSDRTLFWQFU-KSZLIROESA-N
MW290.40 g/mol
LogP3.95
Rot. Bonds5

About (1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

(1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 70442191) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID70442191
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCOc1ccc(CO[C@H]2C[C@]3(C(C)C)CC[C@@]2(C)O3)cc1
InChIInChI=1S/C18H26O3/c1-13(2)18-10-9-17(3,21-18)16(11-18)20-12-14-5-7-15(19-4)8-6-14/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m0/s1
InChIKeyCJYUSDRTLFWQFU-KSZLIROESA-N
XLogP3.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

(1R,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 98049728
(1R,2S,4S)-1-methyl-4-propan-2-yl-2-prop-2-ynoxy-7-oxabicyclo[2.2.1]heptane
CID 88666984
6-[(4-methoxyphenyl)methoxy]-7,7-dimethylcyclohept-3-en-1-ol
CID 162420333
2-ethyl-3-[(4-methoxyphenyl)methoxy]-2-methylcyclobutan-1-one
CID 66367851
(1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
CID 100964570
3-chloro-1-[(4-methoxyphenyl)methoxy]spiro[3.5]nonane
CID 66344469
(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile
CID 70442331
1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene
CID 66345113
1-[(4-methoxyphenyl)methoxy]spiro[3.6]decan-3-one
CID 66367641
(3R,4R,4aR,8R,8aR)-4,8-bis[(4-methoxyphenyl)methoxy]-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 71475326
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
3-[(4-methoxyphenyl)methoxy]-N-methylspiro[3.4]octan-1-amine
CID 66359025

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 70442191) is (1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is COc1ccc(CO[C@H]2C[C@]3(C(C)C)CC[C@@]2(C)O3)cc1.
What is the InChIKey of (1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is CJYUSDRTLFWQFU-KSZLIROESA-N. The full InChI is InChI=1S/C18H26O3/c1-13(2)18-10-9-17(3,21-18)16(11-18)20-12-14-5-7-15(19-4)8-6-14/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m0/s1.
What are the key properties of (1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 290.40 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 70442191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).