methyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate

C20H26O3S — CID 11046244

IUPACmethyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate
SMILESCOC(=O)CCCCC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C20H26O3S/c1-23-18(22)10-6-5-9-17(21)19-14-11-12-15(13-14)20(19)24-16-7-3-2-4-8-16/h2-4,7-8,14-15,19-20H,5-6,9-13H2,1H3/t14-,15+,19+,20-/m0/s1
InChIKeyATMZDIIPBMRLSB-BWMZKYQQSA-N
MW346.49 g/mol
LogP4.50
Rot. Bonds8

About methyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate

methyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate (PubChem CID 11046244) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is methyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate.

Molecular Properties

Compound Namemethyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate
PubChem CID11046244
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Namemethyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate
SMILESCOC(=O)CCCCC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C20H26O3S/c1-23-18(22)10-6-5-9-17(21)19-14-11-12-15(13-14)20(19)24-16-7-3-2-4-8-16/h2-4,7-8,14-15,19-20H,5-6,9-13H2,1H3/t14-,15+,19+,20-/m0/s1
InChIKeyATMZDIIPBMRLSB-BWMZKYQQSA-N
XLogP4.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
Methyl 6-(3-phenylthiobicyclo[2.2.1]hept-2-yl)-6-oxohexanoate
CID 14282264
Methyl 7-(3-phenylthiobicyclo[2.2.1]hept-2-yl)-7-oxoheptanoate
CID 85413881
methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate
CID 134881495
methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
CID 134881638
methyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate
CID 134905371
Bicyclo[2.2.1]heptane-2-carboxylic acid, 6-oxo-3-(phenylsulfonyl)-, (2-endo,3-exo)-
CID 592680
methyl 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate
CID 11142931
methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate
CID 12879187
Methyl 1-benzyl-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate
CID 13017495
7-(3-Phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)heptanoic acid
CID 20215202
7-[3-(Phenylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 20215290

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate?
The IUPAC name of methyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate (CID 11046244) is methyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate.
What is the SMILES notation for methyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate?
The canonical SMILES for methyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate is COC(=O)CCCCC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1Sc1ccccc1.
What is the InChIKey of methyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate?
The InChIKey is ATMZDIIPBMRLSB-BWMZKYQQSA-N. The full InChI is InChI=1S/C20H26O3S/c1-23-18(22)10-6-5-9-17(21)19-14-11-12-15(13-14)20(19)24-16-7-3-2-4-8-16/h2-4,7-8,14-15,19-20H,5-6,9-13H2,1H3/t14-,15+,19+,20-/m0/s1.
What are the key properties of methyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate?
methyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate has a molecular weight of 346.49 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate is sourced from PubChem (CID 11046244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).