(2S,3S,4S,5R)-2-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H23NO4 — CID 10663296

IUPAC(2S,3S,4S,5R)-2-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H]([C@@H]2[C@H]3C=C[C@H](C3)N2Cc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H23NO4/c20-10-14-16(21)17(22)18(23-14)15-12-6-7-13(8-12)19(15)9-11-4-2-1-3-5-11/h1-7,12-18,20-22H,8-10H2/t12-,13+,14+,15-,16+,17-,18-/m0/s1
InChIKeyVCSWKYGVCICBAA-FXVDGXSLSA-N
MW317.38 g/mol
LogP0.30
Rot. Bonds4

About (2S,3S,4S,5R)-2-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3S,4S,5R)-2-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 10663296) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID10663296
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(2S,3S,4S,5R)-2-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H]([C@@H]2[C@H]3C=C[C@H](C3)N2Cc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H23NO4/c20-10-14-16(21)17(22)18(23-14)15-12-6-7-13(8-12)19(15)9-11-4-2-1-3-5-11/h1-7,12-18,20-22H,8-10H2/t12-,13+,14+,15-,16+,17-,18-/m0/s1
InChIKeyVCSWKYGVCICBAA-FXVDGXSLSA-N
XLogP0.30
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R)-2-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
CID 28961248
(2R,3R,4S)-1-benzyl-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine-3,4-diol
CID 44238158
3,4-Pyrrolidinediol, 2-(1,2-dihydroxyethyl)-1-(phenylmethyl)-, (2S-(22alpha(R*),3beta,4beta))-
CID 451999
N-Benzyl-1,4-dideoxy-1,4-imino-D-glucitol
CID 451995
N-Benzyl-1,4-dideoxy-1,4-imino-D-allitol
CID 452014
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(3-hydroxy-1-phenylpropyl)amino]methyl]oxolane-3,4-diol
CID 44585242
(2R,3S,4S,5R)-2-[(benzhydrylamino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585382
(2S,3S,4R)-1-benzyl-2-[(1S)-1,2-dihydroxyethyl]pyrrolidine-3,4-diol
CID 14101285
(2R,3R,4R,5R)-1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 46199127
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol
CID 28961236
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol
CID 28962347
(1S)-1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 11392222

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5R)-2-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 10663296) is (2S,3S,4S,5R)-2-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5R)-2-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5R)-2-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H]([C@@H]2[C@H]3C=C[C@H](C3)N2Cc2ccccc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-2-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is VCSWKYGVCICBAA-FXVDGXSLSA-N. The full InChI is InChI=1S/C18H23NO4/c20-10-14-16(21)17(22)18(23-14)15-12-6-7-13(8-12)19(15)9-11-4-2-1-3-5-11/h1-7,12-18,20-22H,8-10H2/t12-,13+,14+,15-,16+,17-,18-/m0/s1.
What are the key properties of (2S,3S,4S,5R)-2-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3S,4S,5R)-2-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 317.38 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 10663296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).