(1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane

C14H18O2 — CID 58620345

IUPAC(1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
SMILESC[C@H]1C[C@H]2O[C@H]2[C@@H]1COCc1ccccc1
InChIInChI=1S/C14H18O2/c1-10-7-13-14(16-13)12(10)9-15-8-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3/t10-,12+,13+,14-/m0/s1
InChIKeyLEMNDYXFNDKXJM-ASEORRQLSA-N
MW218.30 g/mol
LogP2.63
Rot. Bonds4

About (1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane

(1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane (PubChem CID 58620345) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
PubChem CID58620345
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
SMILESC[C@H]1C[C@H]2O[C@H]2[C@@H]1COCc1ccccc1
InChIInChI=1S/C14H18O2/c1-10-7-13-14(16-13)12(10)9-15-8-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3/t10-,12+,13+,14-/m0/s1
InChIKeyLEMNDYXFNDKXJM-ASEORRQLSA-N
XLogP2.63
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 88524591
(1S,2R,3S,4R)-2,3-bis(phenylmethoxymethyl)-5-oxabicyclo[2.1.0]pentane
CID 11056009
(1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
CID 10955968
(1S,2S,3S,4R)-2,3-bis(phenylmethoxymethyl)bicyclo[2.1.0]pentane
CID 166976209
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 10811839
(3S,5S)-2-methoxy-3-methyl-5-(phenylmethoxymethyl)oxolane
CID 71070891
(2S,3S,4S,5R)-2,5-diphenyl-3,4-bis(phenylmethoxymethyl)oxolane
CID 10994244
(1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
CID 101187707
(1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 137325219
(4R,5R)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-ol
CID 159970118
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
trimethyl-[2-[(1R,2R,3R)-2-methyl-3-(phenylmethoxymethyl)cyclopropyl]ethynyl]silane
CID 10564136

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane (CID 58620345) is (1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane is C[C@H]1C[C@H]2O[C@H]2[C@@H]1COCc1ccccc1.
What is the InChIKey of (1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane?
The InChIKey is LEMNDYXFNDKXJM-ASEORRQLSA-N. The full InChI is InChI=1S/C14H18O2/c1-10-7-13-14(16-13)12(10)9-15-8-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3/t10-,12+,13+,14-/m0/s1.
What are the key properties of (1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane?
(1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane has a molecular weight of 218.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 58620345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).