methyl 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carboxylate

C35H39NO12 — CID 90238638

IUPACmethyl 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc1-c1ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12
InChIInChI=1S/C35H39NO12/c1-46-34(45)36-12-10-35(11-13-36)22-14-18(4-8-24-28(39)32(43)30(41)26(16-37)47-24)2-6-20(22)21-7-3-19(15-23(21)35)5-9-25-29(40)33(44)31(42)27(17-38)48-25/h2-3,6-7,14-15,24-33,37-44H,10-13,16-17H2,1H3/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33-/m1/s1
InChIKeyRFDGSFUKAQZCEP-RCQOQWBPSA-N
MW665.69 g/mol
LogP-1.80
Rot. Bonds2

About methyl 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carboxylate

methyl 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carboxylate (PubChem CID 90238638) has the molecular formula C35H39NO12 and a molecular weight of 665.69 g/mol. Its IUPAC name is methyl 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carboxylate
PubChem CID90238638
Molecular FormulaC35H39NO12
Molecular Weight665.69 g/mol
Exact Mass665.25
IUPAC Namemethyl 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc1-c1ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12
InChIInChI=1S/C35H39NO12/c1-46-34(45)36-12-10-35(11-13-36)22-14-18(4-8-24-28(39)32(43)30(41)26(16-37)47-24)2-6-20(22)21-7-3-19(15-23(21)35)5-9-25-29(40)33(44)31(42)27(17-38)48-25/h2-3,6-7,14-15,24-33,37-44H,10-13,16-17H2,1H3/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33-/m1/s1
InChIKeyRFDGSFUKAQZCEP-RCQOQWBPSA-N
XLogP-1.80
TPSA209.84 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.69
LogP ≤ 5-1.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carboxylate?
The IUPAC name of methyl 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carboxylate (CID 90238638) is methyl 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for methyl 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carboxylate?
The canonical SMILES for methyl 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carboxylate is COC(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc1-c1ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12.
What is the InChIKey of methyl 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carboxylate?
The InChIKey is RFDGSFUKAQZCEP-RCQOQWBPSA-N. The full InChI is InChI=1S/C35H39NO12/c1-46-34(45)36-12-10-35(11-13-36)22-14-18(4-8-24-28(39)32(43)30(41)26(16-37)47-24)2-6-20(22)21-7-3-19(15-23(21)35)5-9-25-29(40)33(44)31(42)27(17-38)48-25/h2-3,6-7,14-15,24-33,37-44H,10-13,16-17H2,1H3/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33-/m1/s1.
What are the key properties of methyl 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carboxylate?
methyl 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carboxylate has a molecular weight of 665.69 g/mol, XLogP of -1.80, 2 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 90238638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).