[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]-cyclopropylmethanone

C37H41NO11 — CID 90251134

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]-cyclopropylmethanone
SMILESO=C(C1CC1)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/C37H41NO11/c39-17-28-32(43)34(45)30(41)26(48-28)9-3-19-1-7-22-23-8-2-20(4-10-27-31(42)35(46)33(44)29(18-40)49-27)16-25(23)37(24(22)15-19)11-13-38(14-12-37)36(47)21-5-6-21/h1-2,7-8,15-16,21,26-35,39-46H,5-6,11-14,17-18H2/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m1/s1
InChIKeyLPDLSUQHAJDFFH-XFQBFFPDSA-N
MW675.73 g/mol
LogP-1.63
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]-cyclopropylmethanone

[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]-cyclopropylmethanone (PubChem CID 90251134) has the molecular formula C37H41NO11 and a molecular weight of 675.73 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]-cyclopropylmethanone.

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]-cyclopropylmethanone
PubChem CID90251134
Molecular FormulaC37H41NO11
Molecular Weight675.73 g/mol
Exact Mass675.27
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]-cyclopropylmethanone
SMILESO=C(C1CC1)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/C37H41NO11/c39-17-28-32(43)34(45)30(41)26(48-28)9-3-19-1-7-22-23-8-2-20(4-10-27-31(42)35(46)33(44)29(18-40)49-27)16-25(23)37(24(22)15-19)11-13-38(14-12-37)36(47)21-5-6-21/h1-2,7-8,15-16,21,26-35,39-46H,5-6,11-14,17-18H2/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m1/s1
InChIKeyLPDLSUQHAJDFFH-XFQBFFPDSA-N
XLogP-1.63
TPSA200.61 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.73
LogP ≤ 5-1.63
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]-cyclopropylmethanone 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]-cyclopropylmethanone?
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]-cyclopropylmethanone (CID 90251134) 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]-cyclopropylmethanone.
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]-cyclopropylmethanone?
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]-cyclopropylmethanone is O=C(C1CC1)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]-cyclopropylmethanone?
The InChIKey is LPDLSUQHAJDFFH-XFQBFFPDSA-N. The full InChI is InChI=1S/C37H41NO11/c39-17-28-32(43)34(45)30(41)26(48-28)9-3-19-1-7-22-23-8-2-20(4-10-27-31(42)35(46)33(44)29(18-40)49-27)16-25(23)37(24(22)15-19)11-13-38(14-12-37)36(47)21-5-6-21/h1-2,7-8,15-16,21,26-35,39-46H,5-6,11-14,17-18H2/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]-cyclopropylmethanone?
[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]-cyclopropylmethanone has a molecular weight of 675.73 g/mol, XLogP of -1.63, 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]-cyclopropylmethanone is sourced from PubChem (CID 90251134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).