ethyl (1R,2S,6R,7S,10R)-10-hydroxytricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate

C13H16O3 — CID 11138640

IUPACethyl (1R,2S,6R,7S,10R)-10-hydroxytricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2[C@@H](O)[C@H]1[C@@H]1CC=C[C@H]21
InChIInChI=1S/C13H16O3/c1-2-16-13(15)10-6-9-7-4-3-5-8(7)11(10)12(9)14/h3-4,6-9,11-12,14H,2,5H2,1H3/t7-,8+,9-,11-,12+/m0/s1
InChIKeyJBXCMZDDGXVYKS-SRHMGVCXSA-N
MW220.27 g/mol
LogP1.29
Rot. Bonds2

About ethyl (1R,2S,6R,7S,10R)-10-hydroxytricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate

ethyl (1R,2S,6R,7S,10R)-10-hydroxytricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate (PubChem CID 11138640) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl (1R,2S,6R,7S,10R)-10-hydroxytricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,6R,7S,10R)-10-hydroxytricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate
PubChem CID11138640
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl (1R,2S,6R,7S,10R)-10-hydroxytricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2[C@@H](O)[C@H]1[C@@H]1CC=C[C@H]21
InChIInChI=1S/C13H16O3/c1-2-16-13(15)10-6-9-7-4-3-5-8(7)11(10)12(9)14/h3-4,6-9,11-12,14H,2,5H2,1H3/t7-,8+,9-,11-,12+/m0/s1
InChIKeyJBXCMZDDGXVYKS-SRHMGVCXSA-N
XLogP1.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,6R,7S,10R)-10-hydroxytricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate?
The IUPAC name of ethyl (1R,2S,6R,7S,10R)-10-hydroxytricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate (CID 11138640) is ethyl (1R,2S,6R,7S,10R)-10-hydroxytricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate.
What is the SMILES notation for ethyl (1R,2S,6R,7S,10R)-10-hydroxytricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate?
The canonical SMILES for ethyl (1R,2S,6R,7S,10R)-10-hydroxytricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate is CCOC(=O)C1=C[C@@H]2[C@@H](O)[C@H]1[C@@H]1CC=C[C@H]21.
What is the InChIKey of ethyl (1R,2S,6R,7S,10R)-10-hydroxytricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate?
The InChIKey is JBXCMZDDGXVYKS-SRHMGVCXSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-16-13(15)10-6-9-7-4-3-5-8(7)11(10)12(9)14/h3-4,6-9,11-12,14H,2,5H2,1H3/t7-,8+,9-,11-,12+/m0/s1.
What are the key properties of ethyl (1R,2S,6R,7S,10R)-10-hydroxytricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate?
ethyl (1R,2S,6R,7S,10R)-10-hydroxytricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,6R,7S,10R)-10-hydroxytricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate is sourced from PubChem (CID 11138640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).