2-(cyclohexylmethyl)-4,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3,3-dicarboxylic acid

C17H24O6 — CID 21248683

IUPAC2-(cyclohexylmethyl)-4,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3,3-dicarboxylic acid
SMILESCC1(C)CC23OC2(O3)C(CC2CCCCC2)C1(C(=O)O)C(=O)O
InChIInChI=1S/C17H24O6/c1-14(2)9-15-17(22-15,23-15)11(8-10-6-4-3-5-7-10)16(14,12(18)19)13(20)21/h10-11H,3-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOVQHIJVRUBTBRQ-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.61
Rot. Bonds4

About 2-(cyclohexylmethyl)-4,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3,3-dicarboxylic acid

2-(cyclohexylmethyl)-4,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3,3-dicarboxylic acid (PubChem CID 21248683) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-4,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-4,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3,3-dicarboxylic acid
PubChem CID21248683
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name2-(cyclohexylmethyl)-4,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3,3-dicarboxylic acid
SMILESCC1(C)CC23OC2(O3)C(CC2CCCCC2)C1(C(=O)O)C(=O)O
InChIInChI=1S/C17H24O6/c1-14(2)9-15-17(22-15,23-15)11(8-10-6-4-3-5-7-10)16(14,12(18)19)13(20)21/h10-11H,3-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOVQHIJVRUBTBRQ-UHFFFAOYSA-N
XLogP2.61
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-4,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3,3-dicarboxylic acid?
The IUPAC name of 2-(cyclohexylmethyl)-4,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3,3-dicarboxylic acid (CID 21248683) is 2-(cyclohexylmethyl)-4,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3,3-dicarboxylic acid.
What is the SMILES notation for 2-(cyclohexylmethyl)-4,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3,3-dicarboxylic acid?
The canonical SMILES for 2-(cyclohexylmethyl)-4,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3,3-dicarboxylic acid is CC1(C)CC23OC2(O3)C(CC2CCCCC2)C1(C(=O)O)C(=O)O.
What is the InChIKey of 2-(cyclohexylmethyl)-4,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3,3-dicarboxylic acid?
The InChIKey is OVQHIJVRUBTBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-14(2)9-15-17(22-15,23-15)11(8-10-6-4-3-5-7-10)16(14,12(18)19)13(20)21/h10-11H,3-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-(cyclohexylmethyl)-4,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3,3-dicarboxylic acid?
2-(cyclohexylmethyl)-4,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3,3-dicarboxylic acid has a molecular weight of 324.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-4,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3,3-dicarboxylic acid is sourced from PubChem (CID 21248683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).