(1R,2S,6R,7R)-8-methyl-10-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C14H18O3 — CID 177409238

IUPAC(1R,2S,6R,7R)-8-methyl-10-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC1=C[C@H]2C(C(C)C)C[C@@H]1[C@H]1C(=O)OC(=O)[C@H]12
InChIInChI=1S/C14H18O3/c1-6(2)8-5-9-7(3)4-10(8)12-11(9)13(15)17-14(12)16/h4,6,8-12H,5H2,1-3H3/t8?,9-,10-,11+,12-/m0/s1
InChIKeyIHLZMAMVGXEIGC-YNNRYLGISA-N
MW234.29 g/mol
LogP2.17
Rot. Bonds1

About (1R,2S,6R,7R)-8-methyl-10-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2S,6R,7R)-8-methyl-10-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 177409238) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1R,2S,6R,7R)-8-methyl-10-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-8-methyl-10-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID177409238
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1R,2S,6R,7R)-8-methyl-10-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC1=C[C@H]2C(C(C)C)C[C@@H]1[C@H]1C(=O)OC(=O)[C@H]12
InChIInChI=1S/C14H18O3/c1-6(2)8-5-9-7(3)4-10(8)12-11(9)13(15)17-14(12)16/h4,6,8-12H,5H2,1-3H3/t8?,9-,10-,11+,12-/m0/s1
InChIKeyIHLZMAMVGXEIGC-YNNRYLGISA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-8-methyl-10-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-8-methyl-10-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 177409238) is (1R,2S,6R,7R)-8-methyl-10-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-8-methyl-10-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-8-methyl-10-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CC1=C[C@H]2C(C(C)C)C[C@@H]1[C@H]1C(=O)OC(=O)[C@H]12.
What is the InChIKey of (1R,2S,6R,7R)-8-methyl-10-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is IHLZMAMVGXEIGC-YNNRYLGISA-N. The full InChI is InChI=1S/C14H18O3/c1-6(2)8-5-9-7(3)4-10(8)12-11(9)13(15)17-14(12)16/h4,6,8-12H,5H2,1-3H3/t8?,9-,10-,11+,12-/m0/s1.
What are the key properties of (1R,2S,6R,7R)-8-methyl-10-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2S,6R,7R)-8-methyl-10-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 234.29 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-8-methyl-10-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 177409238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).