9H-fluoren-9-ylmethyl (2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C32H35NO6 — CID 134831419

IUPAC9H-fluoren-9-ylmethyl (2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)OC[C@@H]1[C@@H](OC(C)=O)C=C[C@H](CC2=CCCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H35NO6/c1-21(34)37-20-30-31(39-22(2)35)17-16-24(18-23-10-4-3-5-11-23)33(30)32(36)38-19-29-27-14-8-6-12-25(27)26-13-7-9-15-28(26)29/h6-10,12-17,24,29-31H,3-5,11,18-20H2,1-2H3/t24-,30-,31+/m1/s1
InChIKeyGHQGOPOTKJBTFF-PKKYCPKDSA-N
MW529.63 g/mol
LogP5.93
Rot. Bonds7

About 9H-fluoren-9-ylmethyl (2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

9H-fluoren-9-ylmethyl (2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 134831419) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID134831419
Molecular FormulaC32H35NO6
Molecular Weight529.63 g/mol
Exact Mass529.25
IUPAC Name9H-fluoren-9-ylmethyl (2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)OC[C@@H]1[C@@H](OC(C)=O)C=C[C@H](CC2=CCCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H35NO6/c1-21(34)37-20-30-31(39-22(2)35)17-16-24(18-23-10-4-3-5-11-23)33(30)32(36)38-19-29-27-14-8-6-12-25(27)26-13-7-9-15-28(26)29/h6-10,12-17,24,29-31H,3-5,11,18-20H2,1-2H3/t24-,30-,31+/m1/s1
InChIKeyGHQGOPOTKJBTFF-PKKYCPKDSA-N
XLogP5.93
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl (2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl (2R,3R,4R)-3,4-diacetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11752251
[(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 134904811
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
9H-fluoren-9-ylmethyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951230
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylazetidine-2-carboxylic acid
CID 154704783
9H-fluoren-9-ylmethyl 3-(2-methylprop-1-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967733
9H-fluoren-9-ylmethyl 2-(2-acetyloxyethyl)piperidine-1-carboxylate
CID 72747808
9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951277
9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate
CID 138965947
9H-fluoren-9-ylmethyl carbamate;hydrochloride
CID 66959107
9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967385
1,1-diphenylethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate
CID 91382042

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 134831419) is 9H-fluoren-9-ylmethyl (2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(=O)OC[C@@H]1[C@@H](OC(C)=O)C=C[C@H](CC2=CCCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GHQGOPOTKJBTFF-PKKYCPKDSA-N. The full InChI is InChI=1S/C32H35NO6/c1-21(34)37-20-30-31(39-22(2)35)17-16-24(18-23-10-4-3-5-11-23)33(30)32(36)38-19-29-27-14-8-6-12-25(27)26-13-7-9-15-28(26)29/h6-10,12-17,24,29-31H,3-5,11,18-20H2,1-2H3/t24-,30-,31+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
9H-fluoren-9-ylmethyl (2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 529.63 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 134831419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).