3-[10-(dimethoxymethyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid

C25H36O7 — CID 20707345

IUPAC3-[10-(dimethoxymethyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid
SMILESCOC(OC)C1CC2CC1C1C3CC(C(C4C(=O)OC(=O)C4C)C3CC(C)(C)C(=O)O)C21
InChIInChI=1S/C25H36O7/c1-10-17(22(27)32-21(10)26)20-15-8-13(16(20)9-25(2,3)24(28)29)19-12-6-11(18(15)19)7-14(12)23(30-4)31-5/h10-20,23H,6-9H2,1-5H3,(H,28,29)
InChIKeyAOQWYZAOUDQNGO-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.21
Rot. Bonds7

About 3-[10-(dimethoxymethyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid

3-[10-(dimethoxymethyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid (PubChem CID 20707345) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-[10-(dimethoxymethyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[10-(dimethoxymethyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid
PubChem CID20707345
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name3-[10-(dimethoxymethyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid
SMILESCOC(OC)C1CC2CC1C1C3CC(C(C4C(=O)OC(=O)C4C)C3CC(C)(C)C(=O)O)C21
InChIInChI=1S/C25H36O7/c1-10-17(22(27)32-21(10)26)20-15-8-13(16(20)9-25(2,3)24(28)29)19-12-6-11(18(15)19)7-14(12)23(30-4)31-5/h10-20,23H,6-9H2,1-5H3,(H,28,29)
InChIKeyAOQWYZAOUDQNGO-UHFFFAOYSA-N
XLogP3.21
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[10-(dimethoxymethyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[10-(dimethoxymethyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid (CID 20707345) is 3-[10-(dimethoxymethyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[10-(dimethoxymethyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[10-(dimethoxymethyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid is COC(OC)C1CC2CC1C1C3CC(C(C4C(=O)OC(=O)C4C)C3CC(C)(C)C(=O)O)C21.
What is the InChIKey of 3-[10-(dimethoxymethyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid?
The InChIKey is AOQWYZAOUDQNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O7/c1-10-17(22(27)32-21(10)26)20-15-8-13(16(20)9-25(2,3)24(28)29)19-12-6-11(18(15)19)7-14(12)23(30-4)31-5/h10-20,23H,6-9H2,1-5H3,(H,28,29).
What are the key properties of 3-[10-(dimethoxymethyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid?
3-[10-(dimethoxymethyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid has a molecular weight of 448.56 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(dimethoxymethyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 20707345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).