(2-methyl-2-adamantyl) 4-[4-methyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate

C26H36O7 — CID 20625870

IUPAC(2-methyl-2-adamantyl) 4-[4-methyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate
SMILESCC1C(=O)OC(=O)C1CC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O
InChIInChI=1S/C26H36O7/c1-14-20(23(29)32-22(14)28)13-25(2)12-19(31-24(25)30)5-4-6-21(27)33-26(3)17-8-15-7-16(10-17)11-18(26)9-15/h14-20H,4-13H2,1-3H3
InChIKeyLDBBZGXSHOGUNH-UHFFFAOYSA-N
MW460.57 g/mol
LogP3.96
Rot. Bonds7

About (2-methyl-2-adamantyl) 4-[4-methyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate

(2-methyl-2-adamantyl) 4-[4-methyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate (PubChem CID 20625870) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 4-[4-methyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 4-[4-methyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate
PubChem CID20625870
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name(2-methyl-2-adamantyl) 4-[4-methyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate
SMILESCC1C(=O)OC(=O)C1CC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O
InChIInChI=1S/C26H36O7/c1-14-20(23(29)32-22(14)28)13-25(2)12-19(31-24(25)30)5-4-6-21(27)33-26(3)17-8-15-7-16(10-17)11-18(26)9-15/h14-20H,4-13H2,1-3H3
InChIKeyLDBBZGXSHOGUNH-UHFFFAOYSA-N
XLogP3.96
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 4-[4-methyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate?
The IUPAC name of (2-methyl-2-adamantyl) 4-[4-methyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate (CID 20625870) is (2-methyl-2-adamantyl) 4-[4-methyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 4-[4-methyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 4-[4-methyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate is CC1C(=O)OC(=O)C1CC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O.
What is the InChIKey of (2-methyl-2-adamantyl) 4-[4-methyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate?
The InChIKey is LDBBZGXSHOGUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O7/c1-14-20(23(29)32-22(14)28)13-25(2)12-19(31-24(25)30)5-4-6-21(27)33-26(3)17-8-15-7-16(10-17)11-18(26)9-15/h14-20H,4-13H2,1-3H3.
What are the key properties of (2-methyl-2-adamantyl) 4-[4-methyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate?
(2-methyl-2-adamantyl) 4-[4-methyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate has a molecular weight of 460.57 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 4-[4-methyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate is sourced from PubChem (CID 20625870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).