(1R,2R,5S)-2-(4-methoxyphenyl)-2-methyl-1-[(S)-(4-methylphenyl)-(2-phenylethoxy)methyl]-3-oxabicyclo[3.1.0]hexane

C29H32O3 — CID 101444513

IUPAC(1R,2R,5S)-2-(4-methoxyphenyl)-2-methyl-1-[(S)-(4-methylphenyl)-(2-phenylethoxy)methyl]-3-oxabicyclo[3.1.0]hexane
SMILESCOc1ccc([C@@]2(C)OC[C@H]3C[C@]32[C@@H](OCCc2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H32O3/c1-21-9-11-23(12-10-21)27(31-18-17-22-7-5-4-6-8-22)29-19-25(29)20-32-28(29,2)24-13-15-26(30-3)16-14-24/h4-16,25,27H,17-20H2,1-3H3/t25-,27+,28-,29-/m1/s1
InChIKeyPWKJVFMSAVSYIE-KKAKYAENSA-N
MW428.57 g/mol
LogP6.26
Rot. Bonds8

About (1R,2R,5S)-2-(4-methoxyphenyl)-2-methyl-1-[(S)-(4-methylphenyl)-(2-phenylethoxy)methyl]-3-oxabicyclo[3.1.0]hexane

(1R,2R,5S)-2-(4-methoxyphenyl)-2-methyl-1-[(S)-(4-methylphenyl)-(2-phenylethoxy)methyl]-3-oxabicyclo[3.1.0]hexane (PubChem CID 101444513) has the molecular formula C29H32O3 and a molecular weight of 428.57 g/mol. Its IUPAC name is (1R,2R,5S)-2-(4-methoxyphenyl)-2-methyl-1-[(S)-(4-methylphenyl)-(2-phenylethoxy)methyl]-3-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,2R,5S)-2-(4-methoxyphenyl)-2-methyl-1-[(S)-(4-methylphenyl)-(2-phenylethoxy)methyl]-3-oxabicyclo[3.1.0]hexane
PubChem CID101444513
Molecular FormulaC29H32O3
Molecular Weight428.57 g/mol
Exact Mass428.24
IUPAC Name(1R,2R,5S)-2-(4-methoxyphenyl)-2-methyl-1-[(S)-(4-methylphenyl)-(2-phenylethoxy)methyl]-3-oxabicyclo[3.1.0]hexane
SMILESCOc1ccc([C@@]2(C)OC[C@H]3C[C@]32[C@@H](OCCc2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H32O3/c1-21-9-11-23(12-10-21)27(31-18-17-22-7-5-4-6-8-22)29-19-25(29)20-32-28(29,2)24-13-15-26(30-3)16-14-24/h4-16,25,27H,17-20H2,1-3H3/t25-,27+,28-,29-/m1/s1
InChIKeyPWKJVFMSAVSYIE-KKAKYAENSA-N
XLogP6.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2R,5S)-2-(4-methoxyphenyl)-2-methyl-1-[(S)-(4-methylphenyl)-(2-phenylethoxy)methyl]-3-oxabicyclo[3.1.0]hexane with MolForge

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Related Compounds

(1R,2R,5S)-1-[(R)-methoxy(phenyl)methyl]-2-methyl-2-phenyl-3-oxabicyclo[3.1.0]hexane
CID 101444494
[(4-methoxyphenyl)-(4-methylphenyl)methyl]-triphenylphosphanium
CID 57380465
1-methoxy-4-(2-phenylethoxy)benzene
CID 101213669
1-methyl-4-(2-phenylethoxy)benzene;dihydrochloride
CID 174678575
(2S)-1-[2-(4-methoxyphenyl)ethyl]-2-[[(4-methoxyphenyl)-(4-methylphenyl)methoxy]methyl]-2-methylpyrrolidine
CID 142098078
4-[2-[bis(4-methoxyphenyl)methoxy]ethyl]-1-(3-phenylpropyl)piperidine
CID 11798707
1-methoxy-4-(2-phenylethylsulfanyl)benzene
CID 15739781
1-tert-butyl-4-[1-(4-methoxyphenyl)-3-phenylpropyl]benzene
CID 168720165
6-(4-methoxyphenyl)-N-[(4-methylphenyl)-phenylmethyl]hexan-1-amine
CID 118579652
1-(4-methoxyphenyl)-2-[1-(2-phenylethoxy)ethoxy]ethanone
CID 18387003
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
anisole;ethane;ethylbenzene;toluene
CID 91215230

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2-(4-methoxyphenyl)-2-methyl-1-[(S)-(4-methylphenyl)-(2-phenylethoxy)methyl]-3-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1R,2R,5S)-2-(4-methoxyphenyl)-2-methyl-1-[(S)-(4-methylphenyl)-(2-phenylethoxy)methyl]-3-oxabicyclo[3.1.0]hexane (CID 101444513) is (1R,2R,5S)-2-(4-methoxyphenyl)-2-methyl-1-[(S)-(4-methylphenyl)-(2-phenylethoxy)methyl]-3-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,2R,5S)-2-(4-methoxyphenyl)-2-methyl-1-[(S)-(4-methylphenyl)-(2-phenylethoxy)methyl]-3-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,2R,5S)-2-(4-methoxyphenyl)-2-methyl-1-[(S)-(4-methylphenyl)-(2-phenylethoxy)methyl]-3-oxabicyclo[3.1.0]hexane is COc1ccc([C@@]2(C)OC[C@H]3C[C@]32[C@@H](OCCc2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of (1R,2R,5S)-2-(4-methoxyphenyl)-2-methyl-1-[(S)-(4-methylphenyl)-(2-phenylethoxy)methyl]-3-oxabicyclo[3.1.0]hexane?
The InChIKey is PWKJVFMSAVSYIE-KKAKYAENSA-N. The full InChI is InChI=1S/C29H32O3/c1-21-9-11-23(12-10-21)27(31-18-17-22-7-5-4-6-8-22)29-19-25(29)20-32-28(29,2)24-13-15-26(30-3)16-14-24/h4-16,25,27H,17-20H2,1-3H3/t25-,27+,28-,29-/m1/s1.
What are the key properties of (1R,2R,5S)-2-(4-methoxyphenyl)-2-methyl-1-[(S)-(4-methylphenyl)-(2-phenylethoxy)methyl]-3-oxabicyclo[3.1.0]hexane?
(1R,2R,5S)-2-(4-methoxyphenyl)-2-methyl-1-[(S)-(4-methylphenyl)-(2-phenylethoxy)methyl]-3-oxabicyclo[3.1.0]hexane has a molecular weight of 428.57 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2-(4-methoxyphenyl)-2-methyl-1-[(S)-(4-methylphenyl)-(2-phenylethoxy)methyl]-3-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 101444513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).