1-[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]-2-morpholin-4-ylethanone

C39H46N2O12 — CID 90251137

IUPAC1-[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]-2-morpholin-4-ylethanone
SMILESO=C(CN1CCOCC1)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/C39H46N2O12/c42-20-30-35(47)37(49)33(45)28(52-30)7-3-22-1-5-24-25-6-2-23(4-8-29-34(46)38(50)36(48)31(21-43)53-29)18-27(25)39(26(24)17-22)9-11-41(12-10-39)32(44)19-40-13-15-51-16-14-40/h1-2,5-6,17-18,28-31,33-38,42-43,45-50H,9-16,19-21H2/t28-,29-,30-,31-,33-,34-,35-,36-,37-,38-/m1/s1
InChIKeyUEEMTBPHHSBBND-KBPJEYOBSA-N
MW734.80 g/mol
LogP-2.70
Rot. Bonds4

About 1-[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]-2-morpholin-4-ylethanone

1-[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]-2-morpholin-4-ylethanone (PubChem CID 90251137) has the molecular formula C39H46N2O12 and a molecular weight of 734.80 g/mol. Its IUPAC name is 1-[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]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[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]-2-morpholin-4-ylethanone
PubChem CID90251137
Molecular FormulaC39H46N2O12
Molecular Weight734.80 g/mol
Exact Mass734.31
IUPAC Name1-[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]-2-morpholin-4-ylethanone
SMILESO=C(CN1CCOCC1)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/C39H46N2O12/c42-20-30-35(47)37(49)33(45)28(52-30)7-3-22-1-5-24-25-6-2-23(4-8-29-34(46)38(50)36(48)31(21-43)53-29)18-27(25)39(26(24)17-22)9-11-41(12-10-39)32(44)19-40-13-15-51-16-14-40/h1-2,5-6,17-18,28-31,33-38,42-43,45-50H,9-16,19-21H2/t28-,29-,30-,31-,33-,34-,35-,36-,37-,38-/m1/s1
InChIKeyUEEMTBPHHSBBND-KBPJEYOBSA-N
XLogP-2.70
TPSA213.08 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.80
LogP ≤ 5-2.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[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]-2-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[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]-2-morpholin-4-ylethanone (CID 90251137) is 1-[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]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[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]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[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]-2-morpholin-4-ylethanone is O=C(CN1CCOCC1)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 1-[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]-2-morpholin-4-ylethanone?
The InChIKey is UEEMTBPHHSBBND-KBPJEYOBSA-N. The full InChI is InChI=1S/C39H46N2O12/c42-20-30-35(47)37(49)33(45)28(52-30)7-3-22-1-5-24-25-6-2-23(4-8-29-34(46)38(50)36(48)31(21-43)53-29)18-27(25)39(26(24)17-22)9-11-41(12-10-39)32(44)19-40-13-15-51-16-14-40/h1-2,5-6,17-18,28-31,33-38,42-43,45-50H,9-16,19-21H2/t28-,29-,30-,31-,33-,34-,35-,36-,37-,38-/m1/s1.
What are the key properties of 1-[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]-2-morpholin-4-ylethanone?
1-[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]-2-morpholin-4-ylethanone has a molecular weight of 734.80 g/mol, XLogP of -2.70, 4 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-2-morpholin-4-ylethanone is sourced from PubChem (CID 90251137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).