methyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate

C17H26O3 — CID 177482417

IUPACmethyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C3C(=O)C[C@@]1(C)[C@@]3(C)CCCC2(C)C
InChIInChI=1S/C17H26O3/c1-15(2)7-6-8-16(3)11-10(18)9-17(16,4)13(12(11)15)14(19)20-5/h11-13H,6-9H2,1-5H3/t11?,12-,13-,16+,17-/m1/s1
InChIKeyJIGFVJIURWAQOU-LKIRTGRHSA-N
MW278.39 g/mol
LogP3.22
Rot. Bonds1

About methyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate

methyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate (PubChem CID 177482417) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate.

Molecular Properties

Compound Namemethyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate
PubChem CID177482417
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C3C(=O)C[C@@]1(C)[C@@]3(C)CCCC2(C)C
InChIInChI=1S/C17H26O3/c1-15(2)7-6-8-16(3)11-10(18)9-17(16,4)13(12(11)15)14(19)20-5/h11-13H,6-9H2,1-5H3/t11?,12-,13-,16+,17-/m1/s1
InChIKeyJIGFVJIURWAQOU-LKIRTGRHSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate with MolForge

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Related Compounds

(1S,2R,7R,8R,9S)-8-hydroxy-2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecan-11-one
CID 162623234
methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate
CID 22074103
cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 129362753
methyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate
CID 10680546
methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 11391111
methyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate
CID 101126590
methyl (1S,2R,4aS,8aR)-2-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 101048562
methyl (1S,2S,8aR)-2-formyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 10779270
dimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
CID 10383650
methyl 5-hydroxy-2,2-dimethylcyclopentane-1-carboxylate
CID 170070981
methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate
CID 549186
dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 5081715

Frequently Asked Questions

What is the IUPAC name of methyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate?
The IUPAC name of methyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate (CID 177482417) is methyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate.
What is the SMILES notation for methyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate?
The canonical SMILES for methyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate is COC(=O)[C@H]1[C@H]2C3C(=O)C[C@@]1(C)[C@@]3(C)CCCC2(C)C.
What is the InChIKey of methyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate?
The InChIKey is JIGFVJIURWAQOU-LKIRTGRHSA-N. The full InChI is InChI=1S/C17H26O3/c1-15(2)7-6-8-16(3)11-10(18)9-17(16,4)13(12(11)15)14(19)20-5/h11-13H,6-9H2,1-5H3/t11?,12-,13-,16+,17-/m1/s1.
What are the key properties of methyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate?
methyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate is sourced from PubChem (CID 177482417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).