methyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate

C16H23FO5S — CID 123158149

IUPACmethyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate
SMILESCOC(=O)CCCSC1C2C(=O)OC3CCC(CC1(C)F)C32O
InChIInChI=1S/C16H23FO5S/c1-15(17)8-9-5-6-10-16(9,20)12(14(19)22-10)13(15)23-7-3-4-11(18)21-2/h9-10,12-13,20H,3-8H2,1-2H3
InChIKeyDLOKWDSGAVPYTO-UHFFFAOYSA-N
MW346.42 g/mol
LogP1.86
Rot. Bonds5

About methyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate

methyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate (PubChem CID 123158149) has the molecular formula C16H23FO5S and a molecular weight of 346.42 g/mol. Its IUPAC name is methyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate
PubChem CID123158149
Molecular FormulaC16H23FO5S
Molecular Weight346.42 g/mol
Exact Mass346.13
IUPAC Namemethyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate
SMILESCOC(=O)CCCSC1C2C(=O)OC3CCC(CC1(C)F)C32O
InChIInChI=1S/C16H23FO5S/c1-15(17)8-9-5-6-10-16(9,20)12(14(19)22-10)13(15)23-7-3-4-11(18)21-2/h9-10,12-13,20H,3-8H2,1-2H3
InChIKeyDLOKWDSGAVPYTO-UHFFFAOYSA-N
XLogP1.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(2-aminocyclopentyl)sulfanylbutanoate
CID 155858507
dimethyl hexanedioate;λ2-stannane
CID 173290075
methyl 2-[2-(1-fluoroethenyl)-2-bicyclo[2.2.2]octanyl]acetate
CID 165474612
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate
CID 22592566
methyl 2-(2,2-difluorocyclopropyl)acetate
CID 146229342
methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate
CID 11008390
methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate
CID 6431773
methyl 5-(2-oxoimidazolidin-4-yl)pentanoate
CID 101336228
methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 129184793
methyl 4-[[(3aR,5S,6aR)-3-(3-acetyloxyoctyl)-2-oxo-3a-(5-sulfanylideneoxolan-2-yl)-4,5,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoate
CID 88710377
dimethyl pentanedioate;hydrochloride
CID 175168861

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate?
The IUPAC name of methyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate (CID 123158149) is methyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate is COC(=O)CCCSC1C2C(=O)OC3CCC(CC1(C)F)C32O.
What is the InChIKey of methyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate?
The InChIKey is DLOKWDSGAVPYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO5S/c1-15(17)8-9-5-6-10-16(9,20)12(14(19)22-10)13(15)23-7-3-4-11(18)21-2/h9-10,12-13,20H,3-8H2,1-2H3.
What are the key properties of methyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate?
methyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate has a molecular weight of 346.42 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate is sourced from PubChem (CID 123158149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).