(1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2S)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol

C18H25NO5 — CID 170851358

IUPAC(1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2S)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol
SMILESO[C@H]1[C@@H]2OC[C@@H](O2)[C@H](O[C@H]2CCCCO2)[C@H]1NCc1ccccc1
InChIInChI=1S/C18H25NO5/c20-16-15(19-10-12-6-2-1-3-7-12)17(13-11-22-18(16)23-13)24-14-8-4-5-9-21-14/h1-3,6-7,13-20H,4-5,8-11H2/t13-,14+,15+,16-,17+,18-/m1/s1
InChIKeyNTLBSYZZZDLOSI-CMURFVSUSA-N
MW335.40 g/mol
LogP1.17
Rot. Bonds5

About (1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2S)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol

(1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2S)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol (PubChem CID 170851358) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2S)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2S)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol
PubChem CID170851358
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2S)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol
SMILESO[C@H]1[C@@H]2OC[C@@H](O2)[C@H](O[C@H]2CCCCO2)[C@H]1NCc1ccccc1
InChIInChI=1S/C18H25NO5/c20-16-15(19-10-12-6-2-1-3-7-12)17(13-11-22-18(16)23-13)24-14-8-4-5-9-21-14/h1-3,6-7,13-20H,4-5,8-11H2/t13-,14+,15+,16-,17+,18-/m1/s1
InChIKeyNTLBSYZZZDLOSI-CMURFVSUSA-N
XLogP1.17
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2S)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol with MolForge

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Launch Full Analysis

Related Compounds

(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314470
(1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314682
(5RS,6SR)-2,2-dimethyl-6-{[(1S)-1-phenylethyl]amino}-1,3-dioxepan-5-ol
CID 58158434
(1S,2S,3S,4R,5R)-2-(Benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-OL
CID 25314372
1-Benzylamino-3-(2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b
CID 516652
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-4-[2-(benzylamino)ethoxy]-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 16658636
(1S,2S,3S,4R,5R)-2-amino-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314477
(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314712
1-[(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 25338272
(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960369
(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960391
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(3-hydroxy-1-phenylpropyl)amino]methyl]oxolane-3,4-diol
CID 44585242

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2S)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol?
The IUPAC name of (1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2S)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol (CID 170851358) is (1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2S)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol.
What is the SMILES notation for (1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2S)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol?
The canonical SMILES for (1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2S)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol is O[C@H]1[C@@H]2OC[C@@H](O2)[C@H](O[C@H]2CCCCO2)[C@H]1NCc1ccccc1.
What is the InChIKey of (1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2S)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol?
The InChIKey is NTLBSYZZZDLOSI-CMURFVSUSA-N. The full InChI is InChI=1S/C18H25NO5/c20-16-15(19-10-12-6-2-1-3-7-12)17(13-11-22-18(16)23-13)24-14-8-4-5-9-21-14/h1-3,6-7,13-20H,4-5,8-11H2/t13-,14+,15+,16-,17+,18-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2S)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol?
(1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2S)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol has a molecular weight of 335.40 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2S)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol is sourced from PubChem (CID 170851358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).