[(3S,3aR,6S,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate

C27H25Cl2NO6 — CID 154946335

About [(3S,3aR,6S,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate

[(3S,3aR,6S,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate (PubChem CID 154946335) has the molecular formula C27H25Cl2NO6 and a molecular weight of 530.40 g/mol. Its IUPAC name is [(3S,3aR,6S,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3S,3aR,6S,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate
• PubChem CID: 154946335
• Molecular Formula: C27H25Cl2NO6
• Molecular Weight: 530.40 g/mol
• Exact Mass: 529.11
• IUPAC Name: [(3S,3aR,6S,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate
• SMILES: C[C@]12OC[C@H](OC(=O)c3ccccc3)[C@H]1OC[C@@H]2OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
• InChI: InChI=1S/C27H25Cl2NO6/c1-27-21(14-33-25(27)20(13-34-27)35-26(31)16-6-3-2-4-7-16)32-12-17-23(30-36-24(17)15-10-11-15)22-18(28)8-5-9-19(22)29/h2-9,15,20-21,25H,10-14H2,1H3/t20-,21-,25+,27+/m0/s1
• InChIKey: CYRPGVXCUGZUDP-UMLWDEEUSA-N
• XLogP: 5.82
• TPSA: 80.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.40
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate?

The IUPAC name of [(3S,3aR,6S,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate (CID 154946335) is [(3S,3aR,6S,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate.

What is the SMILES notation for [(3S,3aR,6S,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate?

The canonical SMILES for [(3S,3aR,6S,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate is C[C@]12OC[C@H](OC(=O)c3ccccc3)[C@H]1OC[C@@H]2OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1.

What is the InChIKey of [(3S,3aR,6S,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate?

The InChIKey is CYRPGVXCUGZUDP-UMLWDEEUSA-N. The full InChI is InChI=1S/C27H25Cl2NO6/c1-27-21(14-33-25(27)20(13-34-27)35-26(31)16-6-3-2-4-7-16)32-12-17-23(30-36-24(17)15-10-11-15)22-18(28)8-5-9-19(22)29/h2-9,15,20-21,25H,10-14H2,1H3/t20-,21-,25+,27+/m0/s1.

What are the key properties of [(3S,3aR,6S,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate?

[(3S,3aR,6S,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate has a molecular weight of 530.40 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,6S,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate is sourced from PubChem (CID 154946335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).