methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(3'-methyl-2'-oxospiro[adamantane-2,5'-oxolane]-3'-yl)butanoate

C32H44O7 — CID 22982302

About methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(3'-methyl-2'-oxospiro[adamantane-2,5'-oxolane]-3'-yl)butanoate

methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(3'-methyl-2'-oxospiro[adamantane-2,5'-oxolane]-3'-yl)butanoate (PubChem CID 22982302) has the molecular formula C32H44O7 and a molecular weight of 540.70 g/mol. Its IUPAC name is methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(3'-methyl-2'-oxospiro[adamantane-2,5'-oxolane]-3'-yl)butanoate.

Molecular Properties

• Compound Name: methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(3'-methyl-2'-oxospiro[adamantane-2,5'-oxolane]-3'-yl)butanoate
• PubChem CID: 22982302
• Molecular Formula: C32H44O7
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.31
• IUPAC Name: methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(3'-methyl-2'-oxospiro[adamantane-2,5'-oxolane]-3'-yl)butanoate
• SMILES: COC(=O)C(C)(CCC1(C)CC2(OC1=O)C1CC3CC(C1)CC2C3)C1C(=O)OC(=O)C1C1C2CCC(C2)C1C
• InChI: InChI=1S/C32H44O7/c1-16-19-5-6-20(14-19)23(16)24-25(27(34)38-26(24)33)31(3,29(36)37-4)8-7-30(2)15-32(39-28(30)35)21-10-17-9-18(12-21)13-22(32)11-17/h16-25H,5-15H2,1-4H3
• InChIKey: MEOYJHJNBKHRNE-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(3'-methyl-2'-oxospiro[adamantane-2,5'-oxolane]-3'-yl)butanoate?

The IUPAC name of methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(3'-methyl-2'-oxospiro[adamantane-2,5'-oxolane]-3'-yl)butanoate (CID 22982302) is methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(3'-methyl-2'-oxospiro[adamantane-2,5'-oxolane]-3'-yl)butanoate.

What is the SMILES notation for methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(3'-methyl-2'-oxospiro[adamantane-2,5'-oxolane]-3'-yl)butanoate?

The canonical SMILES for methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(3'-methyl-2'-oxospiro[adamantane-2,5'-oxolane]-3'-yl)butanoate is COC(=O)C(C)(CCC1(C)CC2(OC1=O)C1CC3CC(C1)CC2C3)C1C(=O)OC(=O)C1C1C2CCC(C2)C1C.

What is the InChIKey of methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(3'-methyl-2'-oxospiro[adamantane-2,5'-oxolane]-3'-yl)butanoate?

The InChIKey is MEOYJHJNBKHRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O7/c1-16-19-5-6-20(14-19)23(16)24-25(27(34)38-26(24)33)31(3,29(36)37-4)8-7-30(2)15-32(39-28(30)35)21-10-17-9-18(12-21)13-22(32)11-17/h16-25H,5-15H2,1-4H3.

What are the key properties of methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(3'-methyl-2'-oxospiro[adamantane-2,5'-oxolane]-3'-yl)butanoate?

methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(3'-methyl-2'-oxospiro[adamantane-2,5'-oxolane]-3'-yl)butanoate has a molecular weight of 540.70 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(3'-methyl-2'-oxospiro[adamantane-2,5'-oxolane]-3'-yl)butanoate is sourced from PubChem (CID 22982302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).