[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]-cyclobutylmethanone

C38H43NO11 — CID 90251148

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]-cyclobutylmethanone
SMILESO=C(C1CCC1)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/C38H43NO11/c40-18-29-33(44)35(46)31(42)27(49-29)10-6-20-4-8-23-24-9-5-21(7-11-28-32(43)36(47)34(45)30(19-41)50-28)17-26(24)38(25(23)16-20)12-14-39(15-13-38)37(48)22-2-1-3-22/h4-5,8-9,16-17,22,27-36,40-47H,1-3,12-15,18-19H2/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1
InChIKeyJEVCIKPDLFJMCI-OCHPSTKGSA-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]-cyclobutylmethanone

[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]-cyclobutylmethanone (PubChem CID 90251148) 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]-cyclobutylmethanone.

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]-cyclobutylmethanone
PubChem CID90251148
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]-cyclobutylmethanone
SMILESO=C(C1CCC1)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/C38H43NO11/c40-18-29-33(44)35(46)31(42)27(49-29)10-6-20-4-8-23-24-9-5-21(7-11-28-32(43)36(47)34(45)30(19-41)50-28)17-26(24)38(25(23)16-20)12-14-39(15-13-38)37(48)22-2-1-3-22/h4-5,8-9,16-17,22,27-36,40-47H,1-3,12-15,18-19H2/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1
InChIKeyJEVCIKPDLFJMCI-OCHPSTKGSA-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'}

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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]-cyclobutylmethanone?
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]-cyclobutylmethanone (CID 90251148) 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]-cyclobutylmethanone.
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]-cyclobutylmethanone?
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]-cyclobutylmethanone is O=C(C1CCC1)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 [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]-cyclobutylmethanone?
The InChIKey is JEVCIKPDLFJMCI-OCHPSTKGSA-N. The full InChI is InChI=1S/C38H43NO11/c40-18-29-33(44)35(46)31(42)27(49-29)10-6-20-4-8-23-24-9-5-21(7-11-28-32(43)36(47)34(45)30(19-41)50-28)17-26(24)38(25(23)16-20)12-14-39(15-13-38)37(48)22-2-1-3-22/h4-5,8-9,16-17,22,27-36,40-47H,1-3,12-15,18-19H2/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/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]-cyclobutylmethanone?
[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]-cyclobutylmethanone 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]-cyclobutylmethanone is sourced from PubChem (CID 90251148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).