methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate

C18H18O3S — CID 134881495

IUPACmethyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate
SMILESCOC(=O)C(=O)C1C(Sc2ccccc2)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C18H18O3S/c1-21-18(20)16(19)15-13-10-7-8-11(9-10)14(13)17(15)22-12-5-3-2-4-6-12/h2-8,10-11,13-15,17H,9H2,1H3/t10-,11+,13-,14+,15?,17?/m0/s1
InChIKeyLANSFRYAZZWQIC-PHZLXZQSSA-N
MW314.41 g/mol
LogP2.96
Rot. Bonds4

About methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate

methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate (PubChem CID 134881495) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate
PubChem CID134881495
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Namemethyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate
SMILESCOC(=O)C(=O)C1C(Sc2ccccc2)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C18H18O3S/c1-21-18(20)16(19)15-13-10-7-8-11(9-10)14(13)17(15)22-12-5-3-2-4-6-12/h2-8,10-11,13-15,17H,9H2,1H3/t10-,11+,13-,14+,15?,17?/m0/s1
InChIKeyLANSFRYAZZWQIC-PHZLXZQSSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate 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
acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
CID 134881494
methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
CID 134881638
[2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
CID 135012367
[2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
CID 135012489
[2-[(1S,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
CID 135012635
[2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
CID 135012637
methyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate
CID 11046244
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate?
The IUPAC name of methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate (CID 134881495) is methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate.
What is the SMILES notation for methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate?
The canonical SMILES for methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate is COC(=O)C(=O)C1C(Sc2ccccc2)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate?
The InChIKey is LANSFRYAZZWQIC-PHZLXZQSSA-N. The full InChI is InChI=1S/C18H18O3S/c1-21-18(20)16(19)15-13-10-7-8-11(9-10)14(13)17(15)22-12-5-3-2-4-6-12/h2-8,10-11,13-15,17H,9H2,1H3/t10-,11+,13-,14+,15?,17?/m0/s1.
What are the key properties of methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate?
methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate has a molecular weight of 314.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate is sourced from PubChem (CID 134881495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).