methyl (1S,3R,5R,6S,7S,9S)-3,9-dimethyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-9-carboxylate

C17H26O3 — CID 11529221

IUPACmethyl (1S,3R,5R,6S,7S,9S)-3,9-dimethyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-9-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H]2[C@H]3C[C@@H]1C(=O)[C@]2(C)C[C@@H]3C(C)C
InChIInChI=1S/C17H26O3/c1-9(2)11-7-16(3)13-8-17(4,15(19)20-5)12(14(16)18)6-10(11)13/h9-13H,6-8H2,1-5H3/t10-,11+,12+,13-,16+,17-/m0/s1
InChIKeyNBVIRFCDACVJGF-BGDKOTIVSA-N
MW278.39 g/mol
LogP3.07
Rot. Bonds2

About methyl (1S,3R,5R,6S,7S,9S)-3,9-dimethyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-9-carboxylate

methyl (1S,3R,5R,6S,7S,9S)-3,9-dimethyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-9-carboxylate (PubChem CID 11529221) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl (1S,3R,5R,6S,7S,9S)-3,9-dimethyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,5R,6S,7S,9S)-3,9-dimethyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-9-carboxylate
PubChem CID11529221
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl (1S,3R,5R,6S,7S,9S)-3,9-dimethyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-9-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H]2[C@H]3C[C@@H]1C(=O)[C@]2(C)C[C@@H]3C(C)C
InChIInChI=1S/C17H26O3/c1-9(2)11-7-16(3)13-8-17(4,15(19)20-5)12(14(16)18)6-10(11)13/h9-13H,6-8H2,1-5H3/t10-,11+,12+,13-,16+,17-/m0/s1
InChIKeyNBVIRFCDACVJGF-BGDKOTIVSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,3R,5R,6S,7S,9S)-3,9-dimethyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-9-carboxylate with MolForge

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Related Compounds

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CID 574938
methyl 2-ethoxy-1-methylcyclopropane-1-carboxylate
CID 13207562
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,5R,6S,7S,9S)-3,9-dimethyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-9-carboxylate?
The IUPAC name of 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) is methyl (1S,3R,5R,6S,7S,9S)-3,9-dimethyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-9-carboxylate.
What is the SMILES notation for methyl (1S,3R,5R,6S,7S,9S)-3,9-dimethyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-9-carboxylate?
The canonical SMILES for methyl (1S,3R,5R,6S,7S,9S)-3,9-dimethyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-9-carboxylate is COC(=O)[C@@]1(C)C[C@H]2[C@H]3C[C@@H]1C(=O)[C@]2(C)C[C@@H]3C(C)C.
What is the InChIKey of methyl (1S,3R,5R,6S,7S,9S)-3,9-dimethyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-9-carboxylate?
The InChIKey is NBVIRFCDACVJGF-BGDKOTIVSA-N. The full InChI is InChI=1S/C17H26O3/c1-9(2)11-7-16(3)13-8-17(4,15(19)20-5)12(14(16)18)6-10(11)13/h9-13H,6-8H2,1-5H3/t10-,11+,12+,13-,16+,17-/m0/s1.
What are the key properties of methyl (1S,3R,5R,6S,7S,9S)-3,9-dimethyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-9-carboxylate?
methyl (1S,3R,5R,6S,7S,9S)-3,9-dimethyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-9-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,5R,6S,7S,9S)-3,9-dimethyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-9-carboxylate is sourced from PubChem (CID 11529221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).