(2-methyl-2-adamantyl) 2-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate

About (2-methyl-2-adamantyl) 2-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate

(2-methyl-2-adamantyl) 2-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate (PubChem CID 20745619) has the molecular formula C40H58O6 and a molecular weight of 634.90 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate.

Molecular Properties

Compound Name	(2-methyl-2-adamantyl) 2-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate
PubChem CID	20745619
Molecular Formula	C40H58O6
Molecular Weight	634.90 g/mol
Exact Mass	634.42
IUPAC Name	(2-methyl-2-adamantyl) 2-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILES	CC(OCCC12CC3CC(CC(C3)C1)C2)C1C(=O)OC(=O)C1C(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C1C2CCC(C2)C1C
InChI	InChI=1S/C40H58O6/c1-21-28-5-6-29(17-28)33(21)38(3,37(43)46-39(4)30-13-23-9-24(15-30)16-31(39)14-23)34-32(35(41)45-36(34)42)22(2)44-8-7-40-18-25-10-26(19-40)12-27(11-25)20-40/h21-34H,5-20H2,1-4H3
InChIKey	CTRJGNFEFAYBEX-UHFFFAOYSA-N
XLogP	7.76
TPSA	78.90 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.90
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate?

The IUPAC name of (2-methyl-2-adamantyl) 2-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate (CID 20745619) is (2-methyl-2-adamantyl) 2-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate.

What is the SMILES notation for (2-methyl-2-adamantyl) 2-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate?

The canonical SMILES for (2-methyl-2-adamantyl) 2-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate is CC(OCCC12CC3CC(CC(C3)C1)C2)C1C(=O)OC(=O)C1C(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C1C2CCC(C2)C1C.

What is the InChIKey of (2-methyl-2-adamantyl) 2-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate?

The InChIKey is CTRJGNFEFAYBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O6/c1-21-28-5-6-29(17-28)33(21)38(3,37(43)46-39(4)30-13-23-9-24(15-30)16-31(39)14-23)34-32(35(41)45-36(34)42)22(2)44-8-7-40-18-25-10-26(19-40)12-27(11-25)20-40/h21-34H,5-20H2,1-4H3.

What are the key properties of (2-methyl-2-adamantyl) 2-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate?

(2-methyl-2-adamantyl) 2-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate has a molecular weight of 634.90 g/mol, XLogP of 7.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-2-adamantyl) 2-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate is sourced from PubChem (CID 20745619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).