(2R)-2-[3-[4-[5-[[(2S,3S,4R)-3-(dihydroxymethyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2,4-difluorophenyl]-3,5-dimethylphenoxy]cyclobutyl]propane-1,2-diol

C32H35F2NO6 — CID 118086756

About (2R)-2-[3-[4-[5-[[(2S,3S,4R)-3-(dihydroxymethyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2,4-difluorophenyl]-3,5-dimethylphenoxy]cyclobutyl]propane-1,2-diol

(2R)-2-[3-[4-[5-[[(2S,3S,4R)-3-(dihydroxymethyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2,4-difluorophenyl]-3,5-dimethylphenoxy]cyclobutyl]propane-1,2-diol (PubChem CID 118086756) has the molecular formula C32H35F2NO6 and a molecular weight of 567.63 g/mol. Its IUPAC name is (2R)-2-[3-[4-[5-[[(2S,3S,4R)-3-(dihydroxymethyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2,4-difluorophenyl]-3,5-dimethylphenoxy]cyclobutyl]propane-1,2-diol.

Molecular Properties

• Compound Name: (2R)-2-[3-[4-[5-[[(2S,3S,4R)-3-(dihydroxymethyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2,4-difluorophenyl]-3,5-dimethylphenoxy]cyclobutyl]propane-1,2-diol
• PubChem CID: 118086756
• Molecular Formula: C32H35F2NO6
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.24
• IUPAC Name: (2R)-2-[3-[4-[5-[[(2S,3S,4R)-3-(dihydroxymethyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2,4-difluorophenyl]-3,5-dimethylphenoxy]cyclobutyl]propane-1,2-diol
• SMILES: Cc1cc(OC2CC([C@@](C)(O)CO)C2)cc(C)c1-c1cc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(O)O)c(F)cc1F
• InChI: InChI=1S/C32H35F2NO6/c1-15-4-20(41-21-9-19(10-21)32(3,39)14-36)5-16(2)28(15)22-7-18(25(33)11-26(22)34)13-40-27-8-17-6-23-29(24(17)12-35-27)30(23)31(37)38/h4-5,7-8,11-12,19,21,23,29-31,36-39H,6,9-10,13-14H2,1-3H3/t19?,21?,23-,29-,30+,32+/m1/s1
• InChIKey: MIYHPLVTTRPGCN-ZVKMPFKISA-N
• XLogP: 4.32
• TPSA: 112.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[4-[5-[[(2S,3S,4R)-3-(dihydroxymethyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2,4-difluorophenyl]-3,5-dimethylphenoxy]cyclobutyl]propane-1,2-diol?

The IUPAC name of (2R)-2-[3-[4-[5-[[(2S,3S,4R)-3-(dihydroxymethyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2,4-difluorophenyl]-3,5-dimethylphenoxy]cyclobutyl]propane-1,2-diol (CID 118086756) is (2R)-2-[3-[4-[5-[[(2S,3S,4R)-3-(dihydroxymethyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2,4-difluorophenyl]-3,5-dimethylphenoxy]cyclobutyl]propane-1,2-diol.

What is the SMILES notation for (2R)-2-[3-[4-[5-[[(2S,3S,4R)-3-(dihydroxymethyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2,4-difluorophenyl]-3,5-dimethylphenoxy]cyclobutyl]propane-1,2-diol?

The canonical SMILES for (2R)-2-[3-[4-[5-[[(2S,3S,4R)-3-(dihydroxymethyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2,4-difluorophenyl]-3,5-dimethylphenoxy]cyclobutyl]propane-1,2-diol is Cc1cc(OC2CC([C@@](C)(O)CO)C2)cc(C)c1-c1cc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(O)O)c(F)cc1F.

What is the InChIKey of (2R)-2-[3-[4-[5-[[(2S,3S,4R)-3-(dihydroxymethyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2,4-difluorophenyl]-3,5-dimethylphenoxy]cyclobutyl]propane-1,2-diol?

The InChIKey is MIYHPLVTTRPGCN-ZVKMPFKISA-N. The full InChI is InChI=1S/C32H35F2NO6/c1-15-4-20(41-21-9-19(10-21)32(3,39)14-36)5-16(2)28(15)22-7-18(25(33)11-26(22)34)13-40-27-8-17-6-23-29(24(17)12-35-27)30(23)31(37)38/h4-5,7-8,11-12,19,21,23,29-31,36-39H,6,9-10,13-14H2,1-3H3/t19?,21?,23-,29-,30+,32+/m1/s1.

What are the key properties of (2R)-2-[3-[4-[5-[[(2S,3S,4R)-3-(dihydroxymethyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2,4-difluorophenyl]-3,5-dimethylphenoxy]cyclobutyl]propane-1,2-diol?

(2R)-2-[3-[4-[5-[[(2S,3S,4R)-3-(dihydroxymethyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2,4-difluorophenyl]-3,5-dimethylphenoxy]cyclobutyl]propane-1,2-diol has a molecular weight of 567.63 g/mol, XLogP of 4.32, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[4-[5-[[(2S,3S,4R)-3-(dihydroxymethyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2,4-difluorophenyl]-3,5-dimethylphenoxy]cyclobutyl]propane-1,2-diol is sourced from PubChem (CID 118086756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).