2,2-dimethyl-5-(8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene)-1,3-dioxane-4,6-dione

C17H18O4 — CID 2728796

IUPAC2,2-dimethyl-5-(8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2C3C4CC5C2C2C3CC4C52)C(=O)O1
InChIInChI=1S/C17H18O4/c1-17(2)20-15(18)14(16(19)21-17)13-10-6-4-7-9-5(6)3-8(10)11(9)12(7)13/h5-12H,3-4H2,1-2H3
InChIKeyCOXGRXDNDZYQON-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.90
Rot. Bonds

About 2,2-dimethyl-5-(8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene)-1,3-dioxane-4,6-dione (PubChem CID 2728796) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2,2-dimethyl-5-(8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene)-1,3-dioxane-4,6-dione
PubChem CID2728796
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name2,2-dimethyl-5-(8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2C3C4CC5C2C2C3CC4C52)C(=O)O1
InChIInChI=1S/C17H18O4/c1-17(2)20-15(18)14(16(19)21-17)13-10-6-4-7-9-5(6)3-8(10)11(9)12(7)13/h5-12H,3-4H2,1-2H3
InChIKeyCOXGRXDNDZYQON-UHFFFAOYSA-N
XLogP1.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene)-1,3-dioxane-4,6-dione (CID 2728796) is 2,2-dimethyl-5-(8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene)-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C2C3C4CC5C2C2C3CC4C52)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-(8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene)-1,3-dioxane-4,6-dione?
The InChIKey is COXGRXDNDZYQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-17(2)20-15(18)14(16(19)21-17)13-10-6-4-7-9-5(6)3-8(10)11(9)12(7)13/h5-12H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene)-1,3-dioxane-4,6-dione has a molecular weight of 286.33 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 2728796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).