3-[3-(5-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-5-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione

C28H40O7 — CID 21343813

IUPAC3-[3-(5-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-5-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
SMILESCC(=O)C1CC2CC1C(C)C2C1C2CC(CC2COCCC2OCCO2)C1C1C(=O)OC(=O)C1C
InChIInChI=1S/C28H40O7/c1-13-19-9-17(10-20(19)15(3)29)23(13)26-21-11-16(25(26)24-14(2)27(30)35-28(24)31)8-18(21)12-32-5-4-22-33-6-7-34-22/h13-14,16-26H,4-12H2,1-3H3
InChIKeyPLHQBYAWIWWLEK-UHFFFAOYSA-N
MW488.62 g/mol
LogP3.49
Rot. Bonds8

About 3-[3-(5-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-5-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione

3-[3-(5-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-5-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione (PubChem CID 21343813) has the molecular formula C28H40O7 and a molecular weight of 488.62 g/mol. Its IUPAC name is 3-[3-(5-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-5-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-[3-(5-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-5-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
PubChem CID21343813
Molecular FormulaC28H40O7
Molecular Weight488.62 g/mol
Exact Mass488.28
IUPAC Name3-[3-(5-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-5-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
SMILESCC(=O)C1CC2CC1C(C)C2C1C2CC(CC2COCCC2OCCO2)C1C1C(=O)OC(=O)C1C
InChIInChI=1S/C28H40O7/c1-13-19-9-17(10-20(19)15(3)29)23(13)26-21-11-16(25(26)24-14(2)27(30)35-28(24)31)8-18(21)12-32-5-4-22-33-6-7-34-22/h13-14,16-26H,4-12H2,1-3H3
InChIKeyPLHQBYAWIWWLEK-UHFFFAOYSA-N
XLogP3.49
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-(5-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-5-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-5-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
The IUPAC name of 3-[3-(5-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-5-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione (CID 21343813) is 3-[3-(5-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-5-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-[3-(5-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-5-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-[3-(5-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-5-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione is CC(=O)C1CC2CC1C(C)C2C1C2CC(CC2COCCC2OCCO2)C1C1C(=O)OC(=O)C1C.
What is the InChIKey of 3-[3-(5-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-5-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
The InChIKey is PLHQBYAWIWWLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O7/c1-13-19-9-17(10-20(19)15(3)29)23(13)26-21-11-16(25(26)24-14(2)27(30)35-28(24)31)8-18(21)12-32-5-4-22-33-6-7-34-22/h13-14,16-26H,4-12H2,1-3H3.
What are the key properties of 3-[3-(5-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-5-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
3-[3-(5-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-5-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione has a molecular weight of 488.62 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-5-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione is sourced from PubChem (CID 21343813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).