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

C38H43NO11 — CID 90251144

IUPAC[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(1-methylcyclopropyl)methanone
SMILESCC1(C(=O)N2CCC3(CC2)c2cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc2-c2ccc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc23)CC1
InChIInChI=1S/C38H43NO11/c1-37(10-11-37)36(48)39-14-12-38(13-15-39)24-16-20(4-8-26-30(42)34(46)32(44)28(18-40)49-26)2-6-22(24)23-7-3-21(17-25(23)38)5-9-27-31(43)35(47)33(45)29(19-41)50-27/h2-3,6-7,16-17,26-35,40-47H,10-15,18-19H2,1H3/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m1/s1
InChIKeyOHRQTVAIJQXYMF-XFQBFFPDSA-N
MW689.76 g/mol
LogP-1.24
Rot. Bonds3

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

[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(1-methylcyclopropyl)methanone (PubChem CID 90251144) has the molecular formula C38H43NO11 and a molecular weight of 689.76 g/mol. Its IUPAC name is [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(1-methylcyclopropyl)methanone.

Molecular Properties

Compound Name[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(1-methylcyclopropyl)methanone
PubChem CID90251144
Molecular FormulaC38H43NO11
Molecular Weight689.76 g/mol
Exact Mass689.28
IUPAC Name[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(1-methylcyclopropyl)methanone
SMILESCC1(C(=O)N2CCC3(CC2)c2cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc2-c2ccc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc23)CC1
InChIInChI=1S/C38H43NO11/c1-37(10-11-37)36(48)39-14-12-38(13-15-39)24-16-20(4-8-26-30(42)34(46)32(44)28(18-40)49-26)2-6-22(24)23-7-3-21(17-25(23)38)5-9-27-31(43)35(47)33(45)29(19-41)50-27/h2-3,6-7,16-17,26-35,40-47H,10-15,18-19H2,1H3/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m1/s1
InChIKeyOHRQTVAIJQXYMF-XFQBFFPDSA-N
XLogP-1.24
TPSA200.61 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.76
LogP ≤ 5-1.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(1-methylcyclopropyl)methanone?
The IUPAC name of [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(1-methylcyclopropyl)methanone (CID 90251144) is [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(1-methylcyclopropyl)methanone.
What is the SMILES notation for [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(1-methylcyclopropyl)methanone?
The canonical SMILES for [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(1-methylcyclopropyl)methanone is CC1(C(=O)N2CCC3(CC2)c2cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc2-c2ccc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc23)CC1.
What is the InChIKey of [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(1-methylcyclopropyl)methanone?
The InChIKey is OHRQTVAIJQXYMF-XFQBFFPDSA-N. The full InChI is InChI=1S/C38H43NO11/c1-37(10-11-37)36(48)39-14-12-38(13-15-39)24-16-20(4-8-26-30(42)34(46)32(44)28(18-40)49-26)2-6-22(24)23-7-3-21(17-25(23)38)5-9-27-31(43)35(47)33(45)29(19-41)50-27/h2-3,6-7,16-17,26-35,40-47H,10-15,18-19H2,1H3/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m1/s1.
What are the key properties of [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(1-methylcyclopropyl)methanone?
[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(1-methylcyclopropyl)methanone has a molecular weight of 689.76 g/mol, XLogP of -1.24, 3 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(1-methylcyclopropyl)methanone is sourced from PubChem (CID 90251144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).