ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate

C14H20O3 — CID 95735382

IUPACethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C2C[C@@H]3CC1C[C@H](C2)C3
InChIInChI=1S/C14H20O3/c1-2-17-14(16)12-10-4-8-3-9(5-10)7-11(6-8)13(12)15/h8-12H,2-7H2,1H3/t8-,9+,10?,11?,12-/m0/s1
InChIKeyYKVJWMKLQRKVNG-GSRULGPHSA-N
MW236.31 g/mol
LogP2.19
Rot. Bonds2

About ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate

ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate (PubChem CID 95735382) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate
PubChem CID95735382
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C2C[C@@H]3CC1C[C@H](C2)C3
InChIInChI=1S/C14H20O3/c1-2-17-14(16)12-10-4-8-3-9(5-10)7-11(6-8)13(12)15/h8-12H,2-7H2,1H3/t8-,9+,10?,11?,12-/m0/s1
InChIKeyYKVJWMKLQRKVNG-GSRULGPHSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.19
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

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ethyl 4-nitro-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate
CID 138965652
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CID 68742806
4-O-(2-adamantylideneamino) 1-O-ethyl butanedioate
CID 3280443
ethyl 2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate
CID 22298238
diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
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ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705
ethyl 2-(2-adamantyloxy)acetate
CID 23009659

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate?
The IUPAC name of ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate (CID 95735382) is ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate.
What is the SMILES notation for ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate?
The canonical SMILES for ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate is CCOC(=O)[C@@H]1C(=O)C2C[C@@H]3CC1C[C@H](C2)C3.
What is the InChIKey of ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate?
The InChIKey is YKVJWMKLQRKVNG-GSRULGPHSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-17-14(16)12-10-4-8-3-9(5-10)7-11(6-8)13(12)15/h8-12H,2-7H2,1H3/t8-,9+,10?,11?,12-/m0/s1.
What are the key properties of ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate?
ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate is sourced from PubChem (CID 95735382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).