methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate

C16H18O4S — CID 10870496

IUPACmethyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate
SMILESCOC(=O)C[C@]12O[C@H](CC[C@H]1Sc1ccccc1)CC2=O
InChIInChI=1S/C16H18O4S/c1-19-15(18)10-16-13(17)9-11(20-16)7-8-14(16)21-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3/t11-,14-,16-/m1/s1
InChIKeyYAHBEUWGKDVPRF-DJSGYFEHSA-N
MW306.38 g/mol
LogP2.60
Rot. Bonds4

About methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate

methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate (PubChem CID 10870496) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate
PubChem CID10870496
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Namemethyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate
SMILESCOC(=O)C[C@]12O[C@H](CC[C@H]1Sc1ccccc1)CC2=O
InChIInChI=1S/C16H18O4S/c1-19-15(18)10-16-13(17)9-11(20-16)7-8-14(16)21-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3/t11-,14-,16-/m1/s1
InChIKeyYAHBEUWGKDVPRF-DJSGYFEHSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate
CID 99772568
methyl 2-[cyclopentyl-(2-phenylsulfanylacetyl)amino]acetate
CID 80718069
methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 90874462
methyl 2-[(4S,5R)-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]acetate
CID 11791154
methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate
CID 79653522
methyl 2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]acetate
CID 14105123
2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid
CID 100971404
methyl 2-[3-(4-methoxyphenyl)sulfanyl-2-oxoazetidin-1-yl]acetate
CID 19605384
2-(2-methoxy-2-oxoethyl)oxirane-2-carboxylic acid
CID 74432253
dimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 102373546
methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 14630144
methyl 3-[(4R,5R)-2-methyl-4,5-diphenyl-1,3-dioxolan-2-yl]propanoate
CID 10711237

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate (CID 10870496) is methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate is COC(=O)C[C@]12O[C@H](CC[C@H]1Sc1ccccc1)CC2=O.
What is the InChIKey of methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate?
The InChIKey is YAHBEUWGKDVPRF-DJSGYFEHSA-N. The full InChI is InChI=1S/C16H18O4S/c1-19-15(18)10-16-13(17)9-11(20-16)7-8-14(16)21-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3/t11-,14-,16-/m1/s1.
What are the key properties of methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate?
methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate has a molecular weight of 306.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate is sourced from PubChem (CID 10870496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).