(1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol

C18H25NO6 — CID 10498115

IUPAC(1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol
SMILESOC[C@H]1O[C@@H]([C@@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)N2Cc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H25NO6/c20-8-12-16(23)17(24)18(25-12)13-10-6-11(15(22)14(10)21)19(13)7-9-4-2-1-3-5-9/h1-5,10-18,20-24H,6-8H2/t10-,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1
InChIKeyHYYOUSUDSVXILO-ZMBWJSSISA-N
MW351.40 g/mol
LogP-1.54
Rot. Bonds4

About (1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol

(1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol (PubChem CID 10498115) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is (1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol.

Molecular Properties

Compound Name(1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol
PubChem CID10498115
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name(1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol
SMILESOC[C@H]1O[C@@H]([C@@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)N2Cc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H25NO6/c20-8-12-16(23)17(24)18(25-12)13-10-6-11(15(22)14(10)21)19(13)7-9-4-2-1-3-5-9/h1-5,10-18,20-24H,6-8H2/t10-,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1
InChIKeyHYYOUSUDSVXILO-ZMBWJSSISA-N
XLogP-1.54
TPSA113.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 5-1.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol with MolForge

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Related Compounds

(3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol
CID 178143352
(1'R,3aR,6R,7S,7aS)-1-benzylspiro[3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole-6,2'-cyclopentane]-1',7-diol
CID 11850529
(3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol
CID 139089975
(1'S,3aR,6S,7R,7aS)-1-benzylspiro[3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole-6,2'-cyclopentane]-1',7-diol
CID 139089977
(1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol
CID 139089978
(3R,4aR,6R,7S,7aS)-7-[benzyl(methyl)amino]-3-(methoxymethyl)-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6,7a-diol
CID 132455777
(3R,4aR,6R,7S,7aS)-7-[benzyl(but-3-enyl)amino]-3-(methoxymethyl)-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6,7a-diol
CID 132458047
(4aR,6R,7S,7aS)-7-[benzyl(methyl)amino]-6-methoxy-3,3-dimethyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-7a-ol
CID 132464035
(3R,4aR,6R,7S,7aS)-7-[benzyl(methyl)amino]-6-methoxy-3-(methoxymethyl)-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-7a-ol
CID 132464394
2-(1-Phenylethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol
CID 17867275
2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol
CID 141191797
(1S,4S)-3-(methoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-5-ol
CID 170152100

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol?
The IUPAC name of (1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol (CID 10498115) is (1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol.
What is the SMILES notation for (1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol?
The canonical SMILES for (1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol is OC[C@H]1O[C@@H]([C@@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)N2Cc2ccccc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol?
The InChIKey is HYYOUSUDSVXILO-ZMBWJSSISA-N. The full InChI is InChI=1S/C18H25NO6/c20-8-12-16(23)17(24)18(25-12)13-10-6-11(15(22)14(10)21)19(13)7-9-4-2-1-3-5-9/h1-5,10-18,20-24H,6-8H2/t10-,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1.
What are the key properties of (1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol?
(1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol has a molecular weight of 351.40 g/mol, XLogP of -1.54, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol is sourced from PubChem (CID 10498115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).