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

C25H32F2O6 — CID 58264654

IUPAC(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)C1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H32F2O6/c1-10(2)25(13-5-11-4-12(7-13)8-14(25)6-11)33-22(29)18-16-9-15-17(18)21(28)31-19(15)20(16)32-23(30)24(3,26)27/h10-20H,4-9H2,1-3H3
InChIKeyMPNOKDPZKUTJLJ-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.76
Rot. Bonds5

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

(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264654) has the molecular formula C25H32F2O6 and a molecular weight of 466.52 g/mol. Its IUPAC name is (2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58264654
Molecular FormulaC25H32F2O6
Molecular Weight466.52 g/mol
Exact Mass466.22
IUPAC Name(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)C1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H32F2O6/c1-10(2)25(13-5-11-4-12(7-13)8-14(25)6-11)33-22(29)18-16-9-15-17(18)21(28)31-19(15)20(16)32-23(30)24(3,26)27/h10-20H,4-9H2,1-3H3
InChIKeyMPNOKDPZKUTJLJ-UHFFFAOYSA-N
XLogP3.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264654) is (2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-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-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(C)C1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is MPNOKDPZKUTJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2O6/c1-10(2)25(13-5-11-4-12(7-13)8-14(25)6-11)33-22(29)18-16-9-15-17(18)21(28)31-19(15)20(16)32-23(30)24(3,26)27/h10-20H,4-9H2,1-3H3.
What are the key properties of (2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 466.52 g/mol, XLogP of 3.76, 5 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-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58264654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).