(3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol

C25H30N2O5 — CID 11430560

IUPAC(3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol
SMILESO[C@@H]1[C@@H]2[C@@H](CON2Cc2ccccc2)C[C@@]12OC[C@H]1CON(Cc3ccccc3)[C@H]1[C@@H]2O
InChIInChI=1S/C25H30N2O5/c28-23-21-19(15-31-26(21)12-17-7-3-1-4-8-17)11-25(23)24(29)22-20(14-30-25)16-32-27(22)13-18-9-5-2-6-10-18/h1-10,19-24,28-29H,11-16H2/t19-,20+,21+,22-,23-,24+,25-/m1/s1
InChIKeyUBDVOURLGQVART-JLJCIUDZSA-N
MW438.52 g/mol
LogP1.75
Rot. Bonds4

About (3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol

(3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol (PubChem CID 11430560) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol.

Molecular Properties

Compound Name(3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol
PubChem CID11430560
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol
SMILESO[C@@H]1[C@@H]2[C@@H](CON2Cc2ccccc2)C[C@@]12OC[C@H]1CON(Cc3ccccc3)[C@H]1[C@@H]2O
InChIInChI=1S/C25H30N2O5/c28-23-21-19(15-31-26(21)12-17-7-3-1-4-8-17)11-25(23)24(29)22-20(14-30-25)16-32-27(22)13-18-9-5-2-6-10-18/h1-10,19-24,28-29H,11-16H2/t19-,20+,21+,22-,23-,24+,25-/m1/s1
InChIKeyUBDVOURLGQVART-JLJCIUDZSA-N
XLogP1.75
TPSA74.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol with MolForge

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Related Compounds

(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 139089976
(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
(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
(3aS,5S,6R,6aS)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol
CID 10570181
(3aS,5R,6S,6aS)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol
CID 10594363
(3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol
CID 10689562
(1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol
CID 10991409
(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol
CID 11212792
[(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate
CID 11214591

Frequently Asked Questions

What is the IUPAC name of (3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol?
The IUPAC name of (3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol (CID 11430560) is (3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol.
What is the SMILES notation for (3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol?
The canonical SMILES for (3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol is O[C@@H]1[C@@H]2[C@@H](CON2Cc2ccccc2)C[C@@]12OC[C@H]1CON(Cc3ccccc3)[C@H]1[C@@H]2O.
What is the InChIKey of (3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol?
The InChIKey is UBDVOURLGQVART-JLJCIUDZSA-N. The full InChI is InChI=1S/C25H30N2O5/c28-23-21-19(15-31-26(21)12-17-7-3-1-4-8-17)11-25(23)24(29)22-20(14-30-25)16-32-27(22)13-18-9-5-2-6-10-18/h1-10,19-24,28-29H,11-16H2/t19-,20+,21+,22-,23-,24+,25-/m1/s1.
What are the key properties of (3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol?
(3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol has a molecular weight of 438.52 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol is sourced from PubChem (CID 11430560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).