(1R,2R,5R)-5-(3-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol

C13H16O3 — CID 11074909

IUPAC(1R,2R,5R)-5-(3-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol
SMILESCOc1cccc([C@]23CC[C@@H](O)[C@@]2(C)O3)c1
InChIInChI=1S/C13H16O3/c1-12-11(14)6-7-13(12,16-12)9-4-3-5-10(8-9)15-2/h3-5,8,11,14H,6-7H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyROFBKLIPPPKNJL-JHJVBQTASA-N
MW220.27 g/mol
LogP1.83
Rot. Bonds2

About (1R,2R,5R)-5-(3-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol

(1R,2R,5R)-5-(3-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol (PubChem CID 11074909) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1R,2R,5R)-5-(3-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol.

Molecular Properties

Compound Name(1R,2R,5R)-5-(3-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol
PubChem CID11074909
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1R,2R,5R)-5-(3-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol
SMILESCOc1cccc([C@]23CC[C@@H](O)[C@@]2(C)O3)c1
InChIInChI=1S/C13H16O3/c1-12-11(14)6-7-13(12,16-12)9-4-3-5-10(8-9)15-2/h3-5,8,11,14H,6-7H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyROFBKLIPPPKNJL-JHJVBQTASA-N
XLogP1.83
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-3-[1,4,4-tris(3-methoxyphenyl)cyclohexyl]benzene
CID 23534042
trans-(1R,2S)-1-(3-methoxyphenyl)-2-methylcyclopentan-1-ol
CID 124509188
2-(3-methoxyphenyl)-2-methylcyclopropan-1-amine
CID 62389909
trans-(1R,2R)-2-(3-methoxyphenyl)-2-methylcyclohexan-1-amine
CID 121227280
1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 69026369
1-(3-methoxyphenyl)-3-methylcyclohexan-1-ol
CID 60794651
2-(3-methoxyphenyl)-N,N,1,2-tetramethylcyclohexan-1-amine
CID 20571901
trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol
CID 163525508
3-(3-methoxyphenyl)-3-methyldiaziridine
CID 167685636
3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol
CID 123593533
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
cis-(1R,2S)-1-(3-methoxyphenyl)-2-(methylamino)cyclopentan-1-ol
CID 57265905

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-5-(3-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol?
The IUPAC name of (1R,2R,5R)-5-(3-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol (CID 11074909) is (1R,2R,5R)-5-(3-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol.
What is the SMILES notation for (1R,2R,5R)-5-(3-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol?
The canonical SMILES for (1R,2R,5R)-5-(3-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol is COc1cccc([C@]23CC[C@@H](O)[C@@]2(C)O3)c1.
What is the InChIKey of (1R,2R,5R)-5-(3-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol?
The InChIKey is ROFBKLIPPPKNJL-JHJVBQTASA-N. The full InChI is InChI=1S/C13H16O3/c1-12-11(14)6-7-13(12,16-12)9-4-3-5-10(8-9)15-2/h3-5,8,11,14H,6-7H2,1-2H3/t11-,12-,13-/m1/s1.
What are the key properties of (1R,2R,5R)-5-(3-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol?
(1R,2R,5R)-5-(3-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol has a molecular weight of 220.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-5-(3-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol is sourced from PubChem (CID 11074909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).