(1S,5S,6R,7S)-3-[(1R)-1-naphthalen-1-ylethyl]-6-phenylmethoxy-8-oxa-3-azabicyclo[5.1.0]octan-5-ol

C25H27NO3 — CID 50906405

IUPAC(1S,5S,6R,7S)-3-[(1R)-1-naphthalen-1-ylethyl]-6-phenylmethoxy-8-oxa-3-azabicyclo[5.1.0]octan-5-ol
SMILESC[C@H](c1cccc2ccccc12)N1C[C@@H]2O[C@@H]2[C@H](OCc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C25H27NO3/c1-17(20-13-7-11-19-10-5-6-12-21(19)20)26-14-22(27)24(25-23(15-26)29-25)28-16-18-8-3-2-4-9-18/h2-13,17,22-25,27H,14-16H2,1H3/t17-,22+,23+,24-,25+/m1/s1
InChIKeyGJCDEQZMRISDIA-YLGITICZSA-N
MW389.50 g/mol
LogP3.93
Rot. Bonds5

About (1S,5S,6R,7S)-3-[(1R)-1-naphthalen-1-ylethyl]-6-phenylmethoxy-8-oxa-3-azabicyclo[5.1.0]octan-5-ol

(1S,5S,6R,7S)-3-[(1R)-1-naphthalen-1-ylethyl]-6-phenylmethoxy-8-oxa-3-azabicyclo[5.1.0]octan-5-ol (PubChem CID 50906405) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (1S,5S,6R,7S)-3-[(1R)-1-naphthalen-1-ylethyl]-6-phenylmethoxy-8-oxa-3-azabicyclo[5.1.0]octan-5-ol.

Molecular Properties

Compound Name(1S,5S,6R,7S)-3-[(1R)-1-naphthalen-1-ylethyl]-6-phenylmethoxy-8-oxa-3-azabicyclo[5.1.0]octan-5-ol
PubChem CID50906405
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(1S,5S,6R,7S)-3-[(1R)-1-naphthalen-1-ylethyl]-6-phenylmethoxy-8-oxa-3-azabicyclo[5.1.0]octan-5-ol
SMILESC[C@H](c1cccc2ccccc12)N1C[C@@H]2O[C@@H]2[C@H](OCc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C25H27NO3/c1-17(20-13-7-11-19-10-5-6-12-21(19)20)26-14-22(27)24(25-23(15-26)29-25)28-16-18-8-3-2-4-9-18/h2-13,17,22-25,27H,14-16H2,1H3/t17-,22+,23+,24-,25+/m1/s1
InChIKeyGJCDEQZMRISDIA-YLGITICZSA-N
XLogP3.93
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,5R,6S)-4-(chloromethyl)-3-[(1R)-1-naphthalen-1-ylethyl]-5-phenylmethoxy-7-oxa-3-azabicyclo[4.1.0]heptane
CID 50906618
[(2R,3R,4S,5R)-4,5-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-3-phenylmethoxypiperidin-2-yl]methyl acetate
CID 50906620
(3R,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol
CID 57327255
(3S,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol
CID 162401446
[(6S,7R)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepan-7-yl]methanol
CID 156548964
(6S,7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane
CID 156549500
(6S)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane
CID 156549501
4-(Naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane
CID 156549737
(7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-7-phenylmethoxy-1,4-oxazepane
CID 170435035
7-(Ethoxymethyl)-4-(naphthalen-1-ylmethyl)-7-phenylmethoxy-1,4-oxazepane
CID 170532292
(3R,4S,5S,6R)-1-benzyl-3,6-bis(phenylmethoxy)azepane-4,5-diol
CID 21578987
(3S,4S,5S,6S)-1-benzyl-3,6-bis(phenylmethoxy)azepane-4,5-diol
CID 23248805

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S)-3-[(1R)-1-naphthalen-1-ylethyl]-6-phenylmethoxy-8-oxa-3-azabicyclo[5.1.0]octan-5-ol?
The IUPAC name of (1S,5S,6R,7S)-3-[(1R)-1-naphthalen-1-ylethyl]-6-phenylmethoxy-8-oxa-3-azabicyclo[5.1.0]octan-5-ol (CID 50906405) is (1S,5S,6R,7S)-3-[(1R)-1-naphthalen-1-ylethyl]-6-phenylmethoxy-8-oxa-3-azabicyclo[5.1.0]octan-5-ol.
What is the SMILES notation for (1S,5S,6R,7S)-3-[(1R)-1-naphthalen-1-ylethyl]-6-phenylmethoxy-8-oxa-3-azabicyclo[5.1.0]octan-5-ol?
The canonical SMILES for (1S,5S,6R,7S)-3-[(1R)-1-naphthalen-1-ylethyl]-6-phenylmethoxy-8-oxa-3-azabicyclo[5.1.0]octan-5-ol is C[C@H](c1cccc2ccccc12)N1C[C@@H]2O[C@@H]2[C@H](OCc2ccccc2)[C@@H](O)C1.
What is the InChIKey of (1S,5S,6R,7S)-3-[(1R)-1-naphthalen-1-ylethyl]-6-phenylmethoxy-8-oxa-3-azabicyclo[5.1.0]octan-5-ol?
The InChIKey is GJCDEQZMRISDIA-YLGITICZSA-N. The full InChI is InChI=1S/C25H27NO3/c1-17(20-13-7-11-19-10-5-6-12-21(19)20)26-14-22(27)24(25-23(15-26)29-25)28-16-18-8-3-2-4-9-18/h2-13,17,22-25,27H,14-16H2,1H3/t17-,22+,23+,24-,25+/m1/s1.
What are the key properties of (1S,5S,6R,7S)-3-[(1R)-1-naphthalen-1-ylethyl]-6-phenylmethoxy-8-oxa-3-azabicyclo[5.1.0]octan-5-ol?
(1S,5S,6R,7S)-3-[(1R)-1-naphthalen-1-ylethyl]-6-phenylmethoxy-8-oxa-3-azabicyclo[5.1.0]octan-5-ol has a molecular weight of 389.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7S)-3-[(1R)-1-naphthalen-1-ylethyl]-6-phenylmethoxy-8-oxa-3-azabicyclo[5.1.0]octan-5-ol is sourced from PubChem (CID 50906405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).