methyl (1R,3R,6R,7S,9S)-5-oxo-6-phenylsulfanyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C16H16O4S — CID 124536779

IUPACmethyl (1R,3R,6R,7S,9S)-5-oxo-6-phenylsulfanyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@@]1(Sc1ccccc1)[C@H]3C2
InChIInChI=1S/C16H16O4S/c1-19-14(17)13-9-7-11-12(8-9)20-15(18)16(11,13)21-10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3/t9-,11+,12-,13+,16-/m1/s1
InChIKeyGNMPAHASEAWKNU-WCXATKCASA-N
MW304.37 g/mol
LogP2.27
Rot. Bonds3

About methyl (1R,3R,6R,7S,9S)-5-oxo-6-phenylsulfanyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

methyl (1R,3R,6R,7S,9S)-5-oxo-6-phenylsulfanyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 124536779) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl (1R,3R,6R,7S,9S)-5-oxo-6-phenylsulfanyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,6R,7S,9S)-5-oxo-6-phenylsulfanyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID124536779
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Namemethyl (1R,3R,6R,7S,9S)-5-oxo-6-phenylsulfanyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@@]1(Sc1ccccc1)[C@H]3C2
InChIInChI=1S/C16H16O4S/c1-19-14(17)13-9-7-11-12(8-9)20-15(18)16(11,13)21-10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3/t9-,11+,12-,13+,16-/m1/s1
InChIKeyGNMPAHASEAWKNU-WCXATKCASA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,3R,6R,7S,9S)-5-oxo-6-phenylsulfanyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
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 (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
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methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 101008088
methyl (3R,3aR,9aR)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 15442831
methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
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methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate
CID 102111765
methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate
CID 23158606
dimethyl (3S,4R,7R,8S,8aR)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 101124660
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate
CID 154716871
methyl (4S,5S)-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,6R,7S,9S)-5-oxo-6-phenylsulfanyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methyl (1R,3R,6R,7S,9S)-5-oxo-6-phenylsulfanyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 124536779) is methyl (1R,3R,6R,7S,9S)-5-oxo-6-phenylsulfanyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methyl (1R,3R,6R,7S,9S)-5-oxo-6-phenylsulfanyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methyl (1R,3R,6R,7S,9S)-5-oxo-6-phenylsulfanyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is COC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@@]1(Sc1ccccc1)[C@H]3C2.
What is the InChIKey of methyl (1R,3R,6R,7S,9S)-5-oxo-6-phenylsulfanyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is GNMPAHASEAWKNU-WCXATKCASA-N. The full InChI is InChI=1S/C16H16O4S/c1-19-14(17)13-9-7-11-12(8-9)20-15(18)16(11,13)21-10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3/t9-,11+,12-,13+,16-/m1/s1.
What are the key properties of methyl (1R,3R,6R,7S,9S)-5-oxo-6-phenylsulfanyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methyl (1R,3R,6R,7S,9S)-5-oxo-6-phenylsulfanyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,6R,7S,9S)-5-oxo-6-phenylsulfanyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 124536779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).