[2-(1-adamantyl)-3-methylbutan-2-yl] 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

About [2-(1-adamantyl)-3-methylbutan-2-yl] 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

[2-(1-adamantyl)-3-methylbutan-2-yl] 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (PubChem CID 23531125) has the molecular formula C40H56O7 and a molecular weight of 648.88 g/mol. Its IUPAC name is [2-(1-adamantyl)-3-methylbutan-2-yl] 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.

Molecular Properties

Compound Name	[2-(1-adamantyl)-3-methylbutan-2-yl] 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
PubChem CID	23531125
Molecular Formula	C40H56O7
Molecular Weight	648.88 g/mol
Exact Mass	648.40
IUPAC Name	[2-(1-adamantyl)-3-methylbutan-2-yl] 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILES	CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC(C)(C(C)C)C12CC3CC(CC(C3)C1)C2
InChI	InChI=1S/C40H56O7/c1-18(2)39(5,40-14-21-8-22(15-40)10-23(9-21)16-40)47-36(42)29(12-26-19(3)27-13-28(26)30-17-45-37(43)34(27)30)32-24-6-7-25(11-24)33(32)31-20(4)35(41)46-38(31)44/h18-34H,6-17H2,1-5H3
InChIKey	VEHNBQILLVGZJG-UHFFFAOYSA-N
XLogP	6.86
TPSA	95.97 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.88
LogP ≤ 5	6.86
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-3-methylbutan-2-yl] 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?

The IUPAC name of [2-(1-adamantyl)-3-methylbutan-2-yl] 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (CID 23531125) is [2-(1-adamantyl)-3-methylbutan-2-yl] 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.

What is the SMILES notation for [2-(1-adamantyl)-3-methylbutan-2-yl] 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?

The canonical SMILES for [2-(1-adamantyl)-3-methylbutan-2-yl] 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC(C)(C(C)C)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [2-(1-adamantyl)-3-methylbutan-2-yl] 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?

The InChIKey is VEHNBQILLVGZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O7/c1-18(2)39(5,40-14-21-8-22(15-40)10-23(9-21)16-40)47-36(42)29(12-26-19(3)27-13-28(26)30-17-45-37(43)34(27)30)32-24-6-7-25(11-24)33(32)31-20(4)35(41)46-38(31)44/h18-34H,6-17H2,1-5H3.

What are the key properties of [2-(1-adamantyl)-3-methylbutan-2-yl] 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?

[2-(1-adamantyl)-3-methylbutan-2-yl] 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate has a molecular weight of 648.88 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-adamantyl)-3-methylbutan-2-yl] 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is sourced from PubChem (CID 23531125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).