bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate

C50H68F2N2O8 — CID 139492187

IUPACbis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H]2CCCCC[C@]1(C)c1cc(OC(=O)C3CCC(C(=O)Oc4cc(F)c5c(c4)[C@@]4(C)CCCCC[C@@H](C5)[C@@H]4NC(=O)OC(C)(C)C)CC3)cc(F)c1C2
InChIInChI=1S/C50H68F2N2O8/c1-47(2,3)61-45(57)53-41-31-15-11-9-13-21-49(41,7)37-25-33(27-39(51)35(37)23-31)59-43(55)29-17-19-30(20-18-29)44(56)60-34-26-38-36(40(52)28-34)24-32-16-12-10-14-22-50(38,8)42(32)54-46(58)62-48(4,5)6/h25-32,41-42H,9-24H2,1-8H3,(H,53,57)(H,54,58)/t29?,30?,31-,32-,41-,42-,49+,50+/m0/s1
InChIKeyBYKTYAMDEAAEBP-JJFLURTQSA-N
MW863.10 g/mol
LogP10.86
Rot. Bonds6

About bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate

bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate (PubChem CID 139492187) has the molecular formula C50H68F2N2O8 and a molecular weight of 863.10 g/mol. Its IUPAC name is bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate
PubChem CID139492187
Molecular FormulaC50H68F2N2O8
Molecular Weight863.10 g/mol
Exact Mass862.49
IUPAC Namebis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H]2CCCCC[C@]1(C)c1cc(OC(=O)C3CCC(C(=O)Oc4cc(F)c5c(c4)[C@@]4(C)CCCCC[C@@H](C5)[C@@H]4NC(=O)OC(C)(C)C)CC3)cc(F)c1C2
InChIInChI=1S/C50H68F2N2O8/c1-47(2,3)61-45(57)53-41-31-15-11-9-13-21-49(41,7)37-25-33(27-39(51)35(37)23-31)59-43(55)29-17-19-30(20-18-29)44(56)60-34-26-38-36(40(52)28-34)24-32-16-12-10-14-22-50(38,8)42(32)54-46(58)62-48(4,5)6/h25-32,41-42H,9-24H2,1-8H3,(H,53,57)(H,54,58)/t29?,30?,31-,32-,41-,42-,49+,50+/m0/s1
InChIKeyBYKTYAMDEAAEBP-JJFLURTQSA-N
XLogP10.86
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.10
LogP ≤ 510.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate (CID 139492187) is bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate is CC(C)(C)OC(=O)N[C@H]1[C@H]2CCCCC[C@]1(C)c1cc(OC(=O)C3CCC(C(=O)Oc4cc(F)c5c(c4)[C@@]4(C)CCCCC[C@@H](C5)[C@@H]4NC(=O)OC(C)(C)C)CC3)cc(F)c1C2.
What is the InChIKey of bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is BYKTYAMDEAAEBP-JJFLURTQSA-N. The full InChI is InChI=1S/C50H68F2N2O8/c1-47(2,3)61-45(57)53-41-31-15-11-9-13-21-49(41,7)37-25-33(27-39(51)35(37)23-31)59-43(55)29-17-19-30(20-18-29)44(56)60-34-26-38-36(40(52)28-34)24-32-16-12-10-14-22-50(38,8)42(32)54-46(58)62-48(4,5)6/h25-32,41-42H,9-24H2,1-8H3,(H,53,57)(H,54,58)/t29?,30?,31-,32-,41-,42-,49+,50+/m0/s1.
What are the key properties of bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate?
bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 863.10 g/mol, XLogP of 10.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 139492187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).