ethyl 8-hydroxy-6-oxo-2-propan-2-ylidenetricyclo[5.2.1.03,8]decane-1-carboxylate

C16H22O4 — CID 11055002

IUPACethyl 8-hydroxy-6-oxo-2-propan-2-ylidenetricyclo[5.2.1.03,8]decane-1-carboxylate
SMILESCCOC(=O)C12CC3C(=O)CCC(C1=C(C)C)C3(O)C2
InChIInChI=1S/C16H22O4/c1-4-20-14(18)15-7-11-12(17)6-5-10(13(15)9(2)3)16(11,19)8-15/h10-11,19H,4-8H2,1-3H3
InChIKeyLLUUYDFZJNJESO-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.01
Rot. Bonds2

About ethyl 8-hydroxy-6-oxo-2-propan-2-ylidenetricyclo[5.2.1.03,8]decane-1-carboxylate

ethyl 8-hydroxy-6-oxo-2-propan-2-ylidenetricyclo[5.2.1.03,8]decane-1-carboxylate (PubChem CID 11055002) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 8-hydroxy-6-oxo-2-propan-2-ylidenetricyclo[5.2.1.03,8]decane-1-carboxylate.

Molecular Properties

Compound Nameethyl 8-hydroxy-6-oxo-2-propan-2-ylidenetricyclo[5.2.1.03,8]decane-1-carboxylate
PubChem CID11055002
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl 8-hydroxy-6-oxo-2-propan-2-ylidenetricyclo[5.2.1.03,8]decane-1-carboxylate
SMILESCCOC(=O)C12CC3C(=O)CCC(C1=C(C)C)C3(O)C2
InChIInChI=1S/C16H22O4/c1-4-20-14(18)15-7-11-12(17)6-5-10(13(15)9(2)3)16(11,19)8-15/h10-11,19H,4-8H2,1-3H3
InChIKeyLLUUYDFZJNJESO-UHFFFAOYSA-N
XLogP2.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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ethyl 8-methyltricyclo[3.2.1.03,8]octane-3-carboxylate
CID 143508275
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diethyl 2-fluorocyclopropane-1,1-dicarboxylate
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CID 15358060
trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate
CID 130891027
ethyl 5-methyl-3-oxothiolane-2-carboxylate
CID 12716255
ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate
CID 130611711
ethyl 2-(2-methyl-5-oxocyclopentyl)-2-oxoacetate
CID 57435071
diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
CID 2825180
ethyl 1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate
CID 12035454

Frequently Asked Questions

What is the IUPAC name of ethyl 8-hydroxy-6-oxo-2-propan-2-ylidenetricyclo[5.2.1.03,8]decane-1-carboxylate?
The IUPAC name of ethyl 8-hydroxy-6-oxo-2-propan-2-ylidenetricyclo[5.2.1.03,8]decane-1-carboxylate (CID 11055002) is ethyl 8-hydroxy-6-oxo-2-propan-2-ylidenetricyclo[5.2.1.03,8]decane-1-carboxylate.
What is the SMILES notation for ethyl 8-hydroxy-6-oxo-2-propan-2-ylidenetricyclo[5.2.1.03,8]decane-1-carboxylate?
The canonical SMILES for ethyl 8-hydroxy-6-oxo-2-propan-2-ylidenetricyclo[5.2.1.03,8]decane-1-carboxylate is CCOC(=O)C12CC3C(=O)CCC(C1=C(C)C)C3(O)C2.
What is the InChIKey of ethyl 8-hydroxy-6-oxo-2-propan-2-ylidenetricyclo[5.2.1.03,8]decane-1-carboxylate?
The InChIKey is LLUUYDFZJNJESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-20-14(18)15-7-11-12(17)6-5-10(13(15)9(2)3)16(11,19)8-15/h10-11,19H,4-8H2,1-3H3.
What are the key properties of ethyl 8-hydroxy-6-oxo-2-propan-2-ylidenetricyclo[5.2.1.03,8]decane-1-carboxylate?
ethyl 8-hydroxy-6-oxo-2-propan-2-ylidenetricyclo[5.2.1.03,8]decane-1-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-hydroxy-6-oxo-2-propan-2-ylidenetricyclo[5.2.1.03,8]decane-1-carboxylate is sourced from PubChem (CID 11055002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).