methyl (1S,6S,8R,11R)-2-oxotetracyclo[6.3.1.01,6.06,11]dodeca-3,9-diene-11-carboxylate

C14H14O3 — CID 139037395

IUPACmethyl (1S,6S,8R,11R)-2-oxotetracyclo[6.3.1.01,6.06,11]dodeca-3,9-diene-11-carboxylate
SMILESCOC(=O)[C@]12C=C[C@@H]3C[C@]14CC=CC(=O)[C@@]42C3
InChIInChI=1S/C14H14O3/c1-17-11(16)13-6-4-9-7-12(13)5-2-3-10(15)14(12,13)8-9/h2-4,6,9H,5,7-8H2,1H3/t9-,12-,13-,14+/m1/s1
InChIKeyVFJWUFBUFOMWGD-JXJLXUTGSA-N
MW230.26 g/mol
LogP1.64
Rot. Bonds1

About methyl (1S,6S,8R,11R)-2-oxotetracyclo[6.3.1.01,6.06,11]dodeca-3,9-diene-11-carboxylate

methyl (1S,6S,8R,11R)-2-oxotetracyclo[6.3.1.01,6.06,11]dodeca-3,9-diene-11-carboxylate (PubChem CID 139037395) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl (1S,6S,8R,11R)-2-oxotetracyclo[6.3.1.01,6.06,11]dodeca-3,9-diene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S,8R,11R)-2-oxotetracyclo[6.3.1.01,6.06,11]dodeca-3,9-diene-11-carboxylate
PubChem CID139037395
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Namemethyl (1S,6S,8R,11R)-2-oxotetracyclo[6.3.1.01,6.06,11]dodeca-3,9-diene-11-carboxylate
SMILESCOC(=O)[C@]12C=C[C@@H]3C[C@]14CC=CC(=O)[C@@]42C3
InChIInChI=1S/C14H14O3/c1-17-11(16)13-6-4-9-7-12(13)5-2-3-10(15)14(12,13)8-9/h2-4,6,9H,5,7-8H2,1H3/t9-,12-,13-,14+/m1/s1
InChIKeyVFJWUFBUFOMWGD-JXJLXUTGSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.64
H-Bond Donors ≤ 50
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 methyl (1S,6S,8R,11R)-2-oxotetracyclo[6.3.1.01,6.06,11]dodeca-3,9-diene-11-carboxylate?
The IUPAC name of methyl (1S,6S,8R,11R)-2-oxotetracyclo[6.3.1.01,6.06,11]dodeca-3,9-diene-11-carboxylate (CID 139037395) is methyl (1S,6S,8R,11R)-2-oxotetracyclo[6.3.1.01,6.06,11]dodeca-3,9-diene-11-carboxylate.
What is the SMILES notation for methyl (1S,6S,8R,11R)-2-oxotetracyclo[6.3.1.01,6.06,11]dodeca-3,9-diene-11-carboxylate?
The canonical SMILES for methyl (1S,6S,8R,11R)-2-oxotetracyclo[6.3.1.01,6.06,11]dodeca-3,9-diene-11-carboxylate is COC(=O)[C@]12C=C[C@@H]3C[C@]14CC=CC(=O)[C@@]42C3.
What is the InChIKey of methyl (1S,6S,8R,11R)-2-oxotetracyclo[6.3.1.01,6.06,11]dodeca-3,9-diene-11-carboxylate?
The InChIKey is VFJWUFBUFOMWGD-JXJLXUTGSA-N. The full InChI is InChI=1S/C14H14O3/c1-17-11(16)13-6-4-9-7-12(13)5-2-3-10(15)14(12,13)8-9/h2-4,6,9H,5,7-8H2,1H3/t9-,12-,13-,14+/m1/s1.
What are the key properties of methyl (1S,6S,8R,11R)-2-oxotetracyclo[6.3.1.01,6.06,11]dodeca-3,9-diene-11-carboxylate?
methyl (1S,6S,8R,11R)-2-oxotetracyclo[6.3.1.01,6.06,11]dodeca-3,9-diene-11-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S,8R,11R)-2-oxotetracyclo[6.3.1.01,6.06,11]dodeca-3,9-diene-11-carboxylate is sourced from PubChem (CID 139037395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).