methyl 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate

C21H28O3S — CID 11142931

IUPACmethyl 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate
SMILESCOC(=O)CCCCCC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C21H28O3S/c1-24-19(23)11-7-3-6-10-18(22)20-15-12-13-16(14-15)21(20)25-17-8-4-2-5-9-17/h2,4-5,8-9,15-16,20-21H,3,6-7,10-14H2,1H3/t15-,16+,20+,21-/m0/s1
InChIKeySFLKWCIYOIMJED-HDIOYNLWSA-N
MW360.52 g/mol
LogP4.89
Rot. Bonds9

About methyl 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate

methyl 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate (PubChem CID 11142931) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is methyl 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate
PubChem CID11142931
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Namemethyl 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate
SMILESCOC(=O)CCCCCC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C21H28O3S/c1-24-19(23)11-7-3-6-10-18(22)20-15-12-13-16(14-15)21(20)25-17-8-4-2-5-9-17/h2,4-5,8-9,15-16,20-21H,3,6-7,10-14H2,1H3/t15-,16+,20+,21-/m0/s1
InChIKeySFLKWCIYOIMJED-HDIOYNLWSA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate 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 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate
CID 11046244
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 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate?
The IUPAC name of methyl 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate (CID 11142931) is methyl 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate.
What is the SMILES notation for methyl 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate?
The canonical SMILES for methyl 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate is COC(=O)CCCCCC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1Sc1ccccc1.
What is the InChIKey of methyl 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate?
The InChIKey is SFLKWCIYOIMJED-HDIOYNLWSA-N. The full InChI is InChI=1S/C21H28O3S/c1-24-19(23)11-7-3-6-10-18(22)20-15-12-13-16(14-15)21(20)25-17-8-4-2-5-9-17/h2,4-5,8-9,15-16,20-21H,3,6-7,10-14H2,1H3/t15-,16+,20+,21-/m0/s1.
What are the key properties of methyl 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate?
methyl 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate has a molecular weight of 360.52 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate is sourced from PubChem (CID 11142931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).