(1R,2S,4S,5S)-2-methoxy-6-methyl-4-(phenylmethoxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexane

C14H19NO3 — CID 122217830

IUPAC(1R,2S,4S,5S)-2-methoxy-6-methyl-4-(phenylmethoxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexane
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H]2[C@H]1N2C
InChIInChI=1S/C14H19NO3/c1-15-12-11(18-14(16-2)13(12)15)9-17-8-10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12-,13-,14+,15?/m1/s1
InChIKeySTXCNFPNOMCOEO-ARJVPZMDSA-N
MW249.31 g/mol
LogP1.26
Rot. Bonds5

About (1R,2S,4S,5S)-2-methoxy-6-methyl-4-(phenylmethoxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexane

(1R,2S,4S,5S)-2-methoxy-6-methyl-4-(phenylmethoxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexane (PubChem CID 122217830) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (1R,2S,4S,5S)-2-methoxy-6-methyl-4-(phenylmethoxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,2S,4S,5S)-2-methoxy-6-methyl-4-(phenylmethoxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexane
PubChem CID122217830
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(1R,2S,4S,5S)-2-methoxy-6-methyl-4-(phenylmethoxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexane
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H]2[C@H]1N2C
InChIInChI=1S/C14H19NO3/c1-15-12-11(18-14(16-2)13(12)15)9-17-8-10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12-,13-,14+,15?/m1/s1
InChIKeySTXCNFPNOMCOEO-ARJVPZMDSA-N
XLogP1.26
TPSA30.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.26
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

(2R,3S,4S,5R)-2-methoxy-5-(phenylmethoxymethyl)oxolane-3,4-diol
CID 11139675
(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2R,3R,4S,5R,6S)-4,5,6-trimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 14374475
(2R,3S,4S,5R,6R)-4,5,6-trimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 10828905
(2S,4S,5S)-4-ethyl-2-methoxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxane
CID 167640329
2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11361963
1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione
CID 101446803
(3R,4R,5R)-3-fluoro-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 126693162
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 22887291
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4R,5S)-3-fluoro-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 118336610

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S)-2-methoxy-6-methyl-4-(phenylmethoxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,2S,4S,5S)-2-methoxy-6-methyl-4-(phenylmethoxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexane (CID 122217830) is (1R,2S,4S,5S)-2-methoxy-6-methyl-4-(phenylmethoxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,2S,4S,5S)-2-methoxy-6-methyl-4-(phenylmethoxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,2S,4S,5S)-2-methoxy-6-methyl-4-(phenylmethoxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexane is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H]2[C@H]1N2C.
What is the InChIKey of (1R,2S,4S,5S)-2-methoxy-6-methyl-4-(phenylmethoxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexane?
The InChIKey is STXCNFPNOMCOEO-ARJVPZMDSA-N. The full InChI is InChI=1S/C14H19NO3/c1-15-12-11(18-14(16-2)13(12)15)9-17-8-10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12-,13-,14+,15?/m1/s1.
What are the key properties of (1R,2S,4S,5S)-2-methoxy-6-methyl-4-(phenylmethoxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexane?
(1R,2S,4S,5S)-2-methoxy-6-methyl-4-(phenylmethoxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexane has a molecular weight of 249.31 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S)-2-methoxy-6-methyl-4-(phenylmethoxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 122217830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).