methyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate

C16H24O3 — CID 177418994

IUPACmethyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate
SMILESCOC(=O)[C@]12C[C@@H](C(C)C)[C@@H]3C[C@@](C)(CC[C@@H]31)C2=O
InChIInChI=1S/C16H24O3/c1-9(2)10-8-16(14(18)19-4)12-5-6-15(3,13(16)17)7-11(10)12/h9-12H,5-8H2,1-4H3/t10-,11-,12-,15+,16+/m0/s1
InChIKeyLKZPZKQHPQKCDN-GWIBLVFBSA-N
MW264.36 g/mol
LogP2.83
Rot. Bonds2

About methyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate

methyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate (PubChem CID 177418994) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate
PubChem CID177418994
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate
SMILESCOC(=O)[C@]12C[C@@H](C(C)C)[C@@H]3C[C@@](C)(CC[C@@H]31)C2=O
InChIInChI=1S/C16H24O3/c1-9(2)10-8-16(14(18)19-4)12-5-6-15(3,13(16)17)7-11(10)12/h9-12H,5-8H2,1-4H3/t10-,11-,12-,15+,16+/m0/s1
InChIKeyLKZPZKQHPQKCDN-GWIBLVFBSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,3R,5R,6S,7S,9S)-3,9-dimethyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-9-carboxylate
CID 11529221
N-[(3S,6R)-1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl]formamide
CID 75202316
methyl (3aS,7aS)-2,5,5-trimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate
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methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
CID 53348585
methyl (1R,2R,4S,5S,6S,8S)-2,6-dimethyl-5-methylsulfonyloxy-8-propan-2-ylbicyclo[2.2.2]octane-2-carboxylate
CID 15431444
(5S)-1,3-dimethyl-5-propan-2-yltricyclo[4.3.1.03,7]decane
CID 135011219
methyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 167093040
methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 11424356
methyl 3-methoxy-1-methylcyclopentane-1-carboxylate
CID 141171024
methyl (8S,9S,10S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate
CID 99574296
methyl (3S,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
CID 177467777
methyl (17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 59787937

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate?
The IUPAC name of methyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate (CID 177418994) is methyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate.
What is the SMILES notation for methyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate?
The canonical SMILES for methyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate is COC(=O)[C@]12C[C@@H](C(C)C)[C@@H]3C[C@@](C)(CC[C@@H]31)C2=O.
What is the InChIKey of methyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate?
The InChIKey is LKZPZKQHPQKCDN-GWIBLVFBSA-N. The full InChI is InChI=1S/C16H24O3/c1-9(2)10-8-16(14(18)19-4)12-5-6-15(3,13(16)17)7-11(10)12/h9-12H,5-8H2,1-4H3/t10-,11-,12-,15+,16+/m0/s1.
What are the key properties of methyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate?
methyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate is sourced from PubChem (CID 177418994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).