methyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate

C16H18O4S — CID 10990423

IUPACmethyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate
SMILESCOC(=O)C[C@]1(Sc2ccccc2)C(=O)C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C16H18O4S/c1-19-15(18)10-16(21-12-5-3-2-4-6-12)13(17)9-11-7-8-14(16)20-11/h2-6,11,14H,7-10H2,1H3/t11-,14+,16+/m1/s1
InChIKeyMQEZZYBAJOTXMF-WPGHFRTFSA-N
MW306.38 g/mol
LogP2.60
Rot. Bonds4

About methyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate

methyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate (PubChem CID 10990423) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is methyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate
PubChem CID10990423
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Namemethyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate
SMILESCOC(=O)C[C@]1(Sc2ccccc2)C(=O)C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C16H18O4S/c1-19-15(18)10-16(21-12-5-3-2-4-6-12)13(17)9-11-7-8-14(16)20-11/h2-6,11,14H,7-10H2,1H3/t11-,14+,16+/m1/s1
InChIKeyMQEZZYBAJOTXMF-WPGHFRTFSA-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-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate with MolForge

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Related Compounds

(3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 15705127
(3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one
CID 132534599
(2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid
CID 10550816
methyl 2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10572613
methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate
CID 10870496
1-(3-Methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one
CID 10880877
methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 14928531
1-Ethoxycarbonylmethyl-2-oxo-5-phenylthiomethyl-cyclopentanecarboxylic acid methyl ester
CID 54118314
Dipropan-2-yl 4-methyl-4-phenylsulfanylheptanedioate
CID 90393250
Ethyl 2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)-2-phenylsulfanylacetate
CID 139605035
6-Methyl-4-phenylsulfanyl-oxacyclohexadecane-2,5-dione
CID 142437251
ethyl 2-[2-oxo-5-[(E)-1-phenylsulfanyloct-1-enyl]cyclopentyl]heptanoate
CID 145796603

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate?
The IUPAC name of methyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate (CID 10990423) is methyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate is COC(=O)C[C@]1(Sc2ccccc2)C(=O)C[C@H]2CC[C@@H]1O2.
What is the InChIKey of methyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate?
The InChIKey is MQEZZYBAJOTXMF-WPGHFRTFSA-N. The full InChI is InChI=1S/C16H18O4S/c1-19-15(18)10-16(21-12-5-3-2-4-6-12)13(17)9-11-7-8-14(16)20-11/h2-6,11,14H,7-10H2,1H3/t11-,14+,16+/m1/s1.
What are the key properties of methyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate?
methyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-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-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate is sourced from PubChem (CID 10990423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).