(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane

C21H24O4 — CID 88524591

IUPAC(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
SMILESCOc1ccc(CO[C@@H]2C[C@H]3O[C@H]3[C@H]2COCc2ccccc2)cc1
InChIInChI=1S/C21H24O4/c1-22-17-9-7-16(8-10-17)13-24-19-11-20-21(25-20)18(19)14-23-12-15-5-3-2-4-6-15/h2-10,18-21H,11-14H2,1H3/t18-,19+,20+,21-/m0/s1
InChIKeyYEIIUMSXGQPMCC-BQJUDKOJSA-N
MW340.42 g/mol
LogP3.58
Rot. Bonds8

About (1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane

(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane (PubChem CID 88524591) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
PubChem CID88524591
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
SMILESCOc1ccc(CO[C@@H]2C[C@H]3O[C@H]3[C@H]2COCc2ccccc2)cc1
InChIInChI=1S/C21H24O4/c1-22-17-9-7-16(8-10-17)13-24-19-11-20-21(25-20)18(19)14-23-12-15-5-3-2-4-6-15/h2-10,18-21H,11-14H2,1H3/t18-,19+,20+,21-/m0/s1
InChIKeyYEIIUMSXGQPMCC-BQJUDKOJSA-N
XLogP3.58
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 58620345
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
1-methoxy-4-[[(4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methoxymethyl]benzene
CID 59434259
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-3-[(2S,3S,4R,5R)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolane
CID 46895701
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
(1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
CID 10955968
1-[(4-methoxyphenyl)methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 58622824

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane (CID 88524591) is (1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane is COc1ccc(CO[C@@H]2C[C@H]3O[C@H]3[C@H]2COCc2ccccc2)cc1.
What is the InChIKey of (1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane?
The InChIKey is YEIIUMSXGQPMCC-BQJUDKOJSA-N. The full InChI is InChI=1S/C21H24O4/c1-22-17-9-7-16(8-10-17)13-24-19-11-20-21(25-20)18(19)14-23-12-15-5-3-2-4-6-15/h2-10,18-21H,11-14H2,1H3/t18-,19+,20+,21-/m0/s1.
What are the key properties of (1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane?
(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane has a molecular weight of 340.42 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 88524591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).