2,2-dimethyl-5-[(1R,2S,3S,5R,6R,7S,8R,9R,10R)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl]-1,3-dioxane-4,6-dione

C17H20O4 — CID 124763840

IUPAC2,2-dimethyl-5-[(1R,2S,3S,5R,6R,7S,8R,9R,10R)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C([C@@H]2[C@@H]3[C@@H]4C[C@@H]5[C@@H]6[C@H]4C[C@H]3[C@H]6[C@H]52)C(=O)O1
InChIInChI=1S/C17H20O4/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/h5-14H,3-4H2,1-2H3/t5-,6+,7+,8+,9-,10+,11+,12-,13+/m0/s1
InChIKeyJHFQCKGGHXOIDZ-LHBQTMGTSA-N
MW288.34 g/mol
LogP1.83
Rot. Bonds1

About 2,2-dimethyl-5-[(1R,2S,3S,5R,6R,7S,8R,9R,10R)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(1R,2S,3S,5R,6R,7S,8R,9R,10R)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl]-1,3-dioxane-4,6-dione (PubChem CID 124763840) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(1R,2S,3S,5R,6R,7S,8R,9R,10R)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(1R,2S,3S,5R,6R,7S,8R,9R,10R)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl]-1,3-dioxane-4,6-dione
PubChem CID124763840
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name2,2-dimethyl-5-[(1R,2S,3S,5R,6R,7S,8R,9R,10R)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C([C@@H]2[C@@H]3[C@@H]4C[C@@H]5[C@@H]6[C@H]4C[C@H]3[C@H]6[C@H]52)C(=O)O1
InChIInChI=1S/C17H20O4/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/h5-14H,3-4H2,1-2H3/t5-,6+,7+,8+,9-,10+,11+,12-,13+/m0/s1
InChIKeyJHFQCKGGHXOIDZ-LHBQTMGTSA-N
XLogP1.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(1R,2S,3S,5R,6R,7S,8R,9R,10R)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(1R,2S,3S,5R,6R,7S,8R,9R,10R)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl]-1,3-dioxane-4,6-dione (CID 124763840) is 2,2-dimethyl-5-[(1R,2S,3S,5R,6R,7S,8R,9R,10R)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(1R,2S,3S,5R,6R,7S,8R,9R,10R)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(1R,2S,3S,5R,6R,7S,8R,9R,10R)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C([C@@H]2[C@@H]3[C@@H]4C[C@@H]5[C@@H]6[C@H]4C[C@H]3[C@H]6[C@H]52)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[(1R,2S,3S,5R,6R,7S,8R,9R,10R)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl]-1,3-dioxane-4,6-dione?
The InChIKey is JHFQCKGGHXOIDZ-LHBQTMGTSA-N. The full InChI is InChI=1S/C17H20O4/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/h5-14H,3-4H2,1-2H3/t5-,6+,7+,8+,9-,10+,11+,12-,13+/m0/s1.
What are the key properties of 2,2-dimethyl-5-[(1R,2S,3S,5R,6R,7S,8R,9R,10R)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(1R,2S,3S,5R,6R,7S,8R,9R,10R)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl]-1,3-dioxane-4,6-dione has a molecular weight of 288.34 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(1R,2S,3S,5R,6R,7S,8R,9R,10R)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 124763840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).