9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-3-methyl-4-oxopentanoate;9H-fluoren-9-ylmethyl 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]-4-oxopentanoate;methane

C50H54O10S — CID 159377405

IUPAC9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-3-methyl-4-oxopentanoate;9H-fluoren-9-ylmethyl 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]-4-oxopentanoate;methane
SMILESC.CC(=O)C(C)(CO)CC(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)C(C)(COS(=O)(=O)c1ccc(C)cc1)CC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H28O6S.C21H22O4.CH4/c1-19-12-14-21(15-13-19)35(31,32)34-18-28(3,20(2)29)16-27(30)33-17-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26;1-14(23)21(2,13-22)11-20(24)25-12-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19;/h4-15,26H,16-18H2,1-3H3;3-10,19,22H,11-13H2,1-2H3;1H4
InChIKeyLKMKYHJAUOVDFQ-UHFFFAOYSA-N
MW847.04 g/mol
LogP9.00
Rot. Bonds15

About 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-3-methyl-4-oxopentanoate;9H-fluoren-9-ylmethyl 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]-4-oxopentanoate;methane

9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-3-methyl-4-oxopentanoate;9H-fluoren-9-ylmethyl 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]-4-oxopentanoate;methane (PubChem CID 159377405) has the molecular formula C50H54O10S and a molecular weight of 847.04 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-3-methyl-4-oxopentanoate;9H-fluoren-9-ylmethyl 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]-4-oxopentanoate;methane.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-3-methyl-4-oxopentanoate;9H-fluoren-9-ylmethyl 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]-4-oxopentanoate;methane
PubChem CID159377405
Molecular FormulaC50H54O10S
Molecular Weight847.04 g/mol
Exact Mass846.34
IUPAC Name9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-3-methyl-4-oxopentanoate;9H-fluoren-9-ylmethyl 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]-4-oxopentanoate;methane
SMILESC.CC(=O)C(C)(CO)CC(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)C(C)(COS(=O)(=O)c1ccc(C)cc1)CC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H28O6S.C21H22O4.CH4/c1-19-12-14-21(15-13-19)35(31,32)34-18-28(3,20(2)29)16-27(30)33-17-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26;1-14(23)21(2,13-22)11-20(24)25-12-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19;/h4-15,26H,16-18H2,1-3H3;3-10,19,22H,11-13H2,1-2H3;1H4
InChIKeyLKMKYHJAUOVDFQ-UHFFFAOYSA-N
XLogP9.00
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.04
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-3-methyl-4-oxopentanoate;9H-fluoren-9-ylmethyl 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]-4-oxopentanoate;methane with MolForge

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Related Compounds

4-(9H-fluoren-9-ylmethoxy)-2-(hydroxymethyl)-2-methyl-4-oxobutanoic acid
CID 160737681
9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 155632693
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
[1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate
CID 45146846
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923
9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate
CID 59055681
ethyl 2-[9H-fluoren-9-ylmethoxycarbonyl(hydroxy)amino]-2-methyl-3-oxobutanoate
CID 102337465
1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87542228
9H-fluoren-9-ylmethyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate
CID 102476302
4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate
CID 175867245
9H-fluoren-9-ylmethyl 2-aminoacetate
CID 5185129

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-3-methyl-4-oxopentanoate;9H-fluoren-9-ylmethyl 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]-4-oxopentanoate;methane?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-3-methyl-4-oxopentanoate;9H-fluoren-9-ylmethyl 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]-4-oxopentanoate;methane (CID 159377405) is 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-3-methyl-4-oxopentanoate;9H-fluoren-9-ylmethyl 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]-4-oxopentanoate;methane.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-3-methyl-4-oxopentanoate;9H-fluoren-9-ylmethyl 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]-4-oxopentanoate;methane?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-3-methyl-4-oxopentanoate;9H-fluoren-9-ylmethyl 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]-4-oxopentanoate;methane is C.CC(=O)C(C)(CO)CC(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)C(C)(COS(=O)(=O)c1ccc(C)cc1)CC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-3-methyl-4-oxopentanoate;9H-fluoren-9-ylmethyl 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]-4-oxopentanoate;methane?
The InChIKey is LKMKYHJAUOVDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O6S.C21H22O4.CH4/c1-19-12-14-21(15-13-19)35(31,32)34-18-28(3,20(2)29)16-27(30)33-17-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26;1-14(23)21(2,13-22)11-20(24)25-12-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19;/h4-15,26H,16-18H2,1-3H3;3-10,19,22H,11-13H2,1-2H3;1H4.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-3-methyl-4-oxopentanoate;9H-fluoren-9-ylmethyl 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]-4-oxopentanoate;methane?
9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-3-methyl-4-oxopentanoate;9H-fluoren-9-ylmethyl 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]-4-oxopentanoate;methane has a molecular weight of 847.04 g/mol, XLogP of 9.00, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-3-methyl-4-oxopentanoate;9H-fluoren-9-ylmethyl 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]-4-oxopentanoate;methane is sourced from PubChem (CID 159377405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).