(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C24H32O6 — CID 177097416

IUPAC(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H32O6/c1-10(2)24(14-5-12-4-13(7-14)8-15(24)6-12)30-23(27)19-17-9-16-18(19)22(26)29-21(16)20(17)28-11(3)25/h10,12-21H,4-9H2,1-3H3
InChIKeyDBWGHUAABMDQRS-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.12
Rot. Bonds4

About (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 177097416) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID177097416
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H32O6/c1-10(2)24(14-5-12-4-13(7-14)8-15(24)6-12)30-23(27)19-17-9-16-18(19)22(26)29-21(16)20(17)28-11(3)25/h10,12-21H,4-9H2,1-3H3
InChIKeyDBWGHUAABMDQRS-UHFFFAOYSA-N
XLogP3.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate 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 (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 177097416) is (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is DBWGHUAABMDQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O6/c1-10(2)24(14-5-12-4-13(7-14)8-15(24)6-12)30-23(27)19-17-9-16-18(19)22(26)29-21(16)20(17)28-11(3)25/h10,12-21H,4-9H2,1-3H3.
What are the key properties of (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 416.51 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 177097416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).