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

C24H28N2O4 — CID 11246815

IUPAC(3aS,3'aS,6S,6'R,6aR,6'aS)-1,1'-dibenzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole]-6'-ol
SMILESO[C@@H]1[C@@H]2[C@@H](CON2Cc2ccccc2)C[C@@]12OC[C@H]1CON(Cc3ccccc3)[C@H]12
InChIInChI=1S/C24H28N2O4/c27-23-21-19(15-29-25(21)12-17-7-3-1-4-8-17)11-24(23)22-20(14-28-24)16-30-26(22)13-18-9-5-2-6-10-18/h1-10,19-23,27H,11-16H2/t19-,20+,21+,22-,23-,24+/m1/s1
InChIKeyZHFBYNUDUZMJNB-DAMRUUDFSA-N
MW408.50 g/mol
LogP2.38
Rot. Bonds4

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

(3aS,3'aS,6S,6'R,6aR,6'aS)-1,1'-dibenzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole]-6'-ol (PubChem CID 11246815) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (3aS,3'aS,6S,6'R,6aR,6'aS)-1,1'-dibenzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole]-6'-ol.

Molecular Properties

Compound Name(3aS,3'aS,6S,6'R,6aR,6'aS)-1,1'-dibenzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole]-6'-ol
PubChem CID11246815
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(3aS,3'aS,6S,6'R,6aR,6'aS)-1,1'-dibenzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole]-6'-ol
SMILESO[C@@H]1[C@@H]2[C@@H](CON2Cc2ccccc2)C[C@@]12OC[C@H]1CON(Cc3ccccc3)[C@H]12
InChIInChI=1S/C24H28N2O4/c27-23-21-19(15-29-25(21)12-17-7-3-1-4-8-17)11-24(23)22-20(14-28-24)16-30-26(22)13-18-9-5-2-6-10-18/h1-10,19-23,27H,11-16H2/t19-,20+,21+,22-,23-,24+/m1/s1
InChIKeyZHFBYNUDUZMJNB-DAMRUUDFSA-N
XLogP2.38
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane
CID 101423138
(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
(1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol
CID 139206217
(1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol
CID 139206218
(1R,2S,6S,8R,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecan-8-ol
CID 101934718
(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,2S,6S,8R,9R,13R)-3-benzyl-11,11-dimethyl-8-prop-2-enoxy-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane
CID 10761889
(1R,2S,6S,8R,9R,13R)-3-benzyl-8-methoxy-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane
CID 10783851
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,3'aS,6S,6'R,6aR,6'aS)-1,1'-dibenzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole]-6'-ol?
The IUPAC name of (3aS,3'aS,6S,6'R,6aR,6'aS)-1,1'-dibenzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole]-6'-ol (CID 11246815) is (3aS,3'aS,6S,6'R,6aR,6'aS)-1,1'-dibenzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole]-6'-ol.
What is the SMILES notation for (3aS,3'aS,6S,6'R,6aR,6'aS)-1,1'-dibenzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole]-6'-ol?
The canonical SMILES for (3aS,3'aS,6S,6'R,6aR,6'aS)-1,1'-dibenzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole]-6'-ol is O[C@@H]1[C@@H]2[C@@H](CON2Cc2ccccc2)C[C@@]12OC[C@H]1CON(Cc3ccccc3)[C@H]12.
What is the InChIKey of (3aS,3'aS,6S,6'R,6aR,6'aS)-1,1'-dibenzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole]-6'-ol?
The InChIKey is ZHFBYNUDUZMJNB-DAMRUUDFSA-N. The full InChI is InChI=1S/C24H28N2O4/c27-23-21-19(15-29-25(21)12-17-7-3-1-4-8-17)11-24(23)22-20(14-28-24)16-30-26(22)13-18-9-5-2-6-10-18/h1-10,19-23,27H,11-16H2/t19-,20+,21+,22-,23-,24+/m1/s1.
What are the key properties of (3aS,3'aS,6S,6'R,6aR,6'aS)-1,1'-dibenzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole]-6'-ol?
(3aS,3'aS,6S,6'R,6aR,6'aS)-1,1'-dibenzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole]-6'-ol has a molecular weight of 408.50 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3'aS,6S,6'R,6aR,6'aS)-1,1'-dibenzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole]-6'-ol is sourced from PubChem (CID 11246815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).