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

C31H35NO6 — CID 155076005

IUPACcyclobutyl-[2-methyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone
SMILESCc1ccc2c(c1)C1(CCN(C(=O)C3CCC3)CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-2
InChIInChI=1S/C31H35NO6/c1-18-5-8-21-22-9-6-19(7-10-25-27(34)29(36)28(35)26(17-33)38-25)16-24(22)31(23(21)15-18)11-13-32(14-12-31)30(37)20-3-2-4-20/h5-6,8-9,15-16,20,25-29,33-36H,2-4,11-14,17H2,1H3/t25-,26-,27-,28-,29-/m1/s1
InChIKeyKCDRFHLFMSIMDC-HWVUQVAQSA-N
MW517.62 g/mol
LogP1.88
Rot. Bonds2

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

cyclobutyl-[2-methyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone (PubChem CID 155076005) has the molecular formula C31H35NO6 and a molecular weight of 517.62 g/mol. Its IUPAC name is cyclobutyl-[2-methyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[2-methyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone
PubChem CID155076005
Molecular FormulaC31H35NO6
Molecular Weight517.62 g/mol
Exact Mass517.25
IUPAC Namecyclobutyl-[2-methyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone
SMILESCc1ccc2c(c1)C1(CCN(C(=O)C3CCC3)CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-2
InChIInChI=1S/C31H35NO6/c1-18-5-8-21-22-9-6-19(7-10-25-27(34)29(36)28(35)26(17-33)38-25)16-24(22)31(23(21)15-18)11-13-32(14-12-31)30(37)20-3-2-4-20/h5-6,8-9,15-16,20,25-29,33-36H,2-4,11-14,17H2,1H3/t25-,26-,27-,28-,29-/m1/s1
InChIKeyKCDRFHLFMSIMDC-HWVUQVAQSA-N
XLogP1.88
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 cyclobutyl-[2-methyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone?
The IUPAC name of cyclobutyl-[2-methyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone (CID 155076005) is cyclobutyl-[2-methyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for cyclobutyl-[2-methyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for cyclobutyl-[2-methyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone is Cc1ccc2c(c1)C1(CCN(C(=O)C3CCC3)CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-2.
What is the InChIKey of cyclobutyl-[2-methyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone?
The InChIKey is KCDRFHLFMSIMDC-HWVUQVAQSA-N. The full InChI is InChI=1S/C31H35NO6/c1-18-5-8-21-22-9-6-19(7-10-25-27(34)29(36)28(35)26(17-33)38-25)16-24(22)31(23(21)15-18)11-13-32(14-12-31)30(37)20-3-2-4-20/h5-6,8-9,15-16,20,25-29,33-36H,2-4,11-14,17H2,1H3/t25-,26-,27-,28-,29-/m1/s1.
What are the key properties of cyclobutyl-[2-methyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone?
cyclobutyl-[2-methyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone has a molecular weight of 517.62 g/mol, XLogP of 1.88, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[2-methyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 155076005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).