3-[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'-yl]-2-hydroxy-2-methylpropanal

C37H43NO12 — CID 90238599

IUPAC3-[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'-yl]-2-hydroxy-2-methylpropanal
SMILESCC(O)(C=O)CN1CCC2(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/C37H43NO12/c1-36(48,19-41)18-38-12-10-37(11-13-38)24-14-20(4-8-26-30(42)34(46)32(44)28(16-39)49-26)2-6-22(24)23-7-3-21(15-25(23)37)5-9-27-31(43)35(47)33(45)29(17-40)50-27/h2-3,6-7,14-15,19,26-35,39-40,42-48H,10-13,16-18H2,1H3/t26-,27-,28-,29-,30+,31+,32-,33-,34-,35-,36?/m1/s1
InChIKeyWQNZLTCNHXRCIA-ZKBOOKKESA-N
MW693.75 g/mol
LogP-2.61
Rot. Bonds5

About 3-[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'-yl]-2-hydroxy-2-methylpropanal

3-[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'-yl]-2-hydroxy-2-methylpropanal (PubChem CID 90238599) has the molecular formula C37H43NO12 and a molecular weight of 693.75 g/mol. Its IUPAC name is 3-[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'-yl]-2-hydroxy-2-methylpropanal.

Molecular Properties

Compound Name3-[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'-yl]-2-hydroxy-2-methylpropanal
PubChem CID90238599
Molecular FormulaC37H43NO12
Molecular Weight693.75 g/mol
Exact Mass693.28
IUPAC Name3-[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'-yl]-2-hydroxy-2-methylpropanal
SMILESCC(O)(C=O)CN1CCC2(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/C37H43NO12/c1-36(48,19-41)18-38-12-10-37(11-13-38)24-14-20(4-8-26-30(42)34(46)32(44)28(16-39)49-26)2-6-22(24)23-7-3-21(15-25(23)37)5-9-27-31(43)35(47)33(45)29(17-40)50-27/h2-3,6-7,14-15,19,26-35,39-40,42-48H,10-13,16-18H2,1H3/t26-,27-,28-,29-,30+,31+,32-,33-,34-,35-,36?/m1/s1
InChIKeyWQNZLTCNHXRCIA-ZKBOOKKESA-N
XLogP-2.61
TPSA220.84 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.75
LogP ≤ 5-2.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[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'-yl]-2-hydroxy-2-methylpropanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[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'-yl]-2-hydroxy-2-methylpropanal?
The IUPAC name of 3-[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'-yl]-2-hydroxy-2-methylpropanal (CID 90238599) is 3-[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'-yl]-2-hydroxy-2-methylpropanal.
What is the SMILES notation for 3-[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'-yl]-2-hydroxy-2-methylpropanal?
The canonical SMILES for 3-[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'-yl]-2-hydroxy-2-methylpropanal is CC(O)(C=O)CN1CCC2(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 3-[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'-yl]-2-hydroxy-2-methylpropanal?
The InChIKey is WQNZLTCNHXRCIA-ZKBOOKKESA-N. The full InChI is InChI=1S/C37H43NO12/c1-36(48,19-41)18-38-12-10-37(11-13-38)24-14-20(4-8-26-30(42)34(46)32(44)28(16-39)49-26)2-6-22(24)23-7-3-21(15-25(23)37)5-9-27-31(43)35(47)33(45)29(17-40)50-27/h2-3,6-7,14-15,19,26-35,39-40,42-48H,10-13,16-18H2,1H3/t26-,27-,28-,29-,30+,31+,32-,33-,34-,35-,36?/m1/s1.
What are the key properties of 3-[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'-yl]-2-hydroxy-2-methylpropanal?
3-[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'-yl]-2-hydroxy-2-methylpropanal has a molecular weight of 693.75 g/mol, XLogP of -2.61, 5 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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'-yl]-2-hydroxy-2-methylpropanal is sourced from PubChem (CID 90238599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).