[2,2-dimethyl-3-(7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carbonyl)oxypropyl] 7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

C23H32O6 — CID 21065115

IUPAC[2,2-dimethyl-3-(7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carbonyl)oxypropyl] 7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCC1C2CC(C3OC23)C1C(=O)OCC(C)(C)COC(=O)C1C(C)C2CC1C1OC21
InChIInChI=1S/C23H32O6/c1-9-11-5-13(19-17(11)28-19)15(9)21(24)26-7-23(3,4)8-27-22(25)16-10(2)12-6-14(16)20-18(12)29-20/h9-20H,5-8H2,1-4H3
InChIKeyFNIAXPMKXZUXET-UHFFFAOYSA-N
MW404.50 g/mol
LogP2.44
Rot. Bonds6

About [2,2-dimethyl-3-(7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carbonyl)oxypropyl] 7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

[2,2-dimethyl-3-(7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carbonyl)oxypropyl] 7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 21065115) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is [2,2-dimethyl-3-(7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carbonyl)oxypropyl] 7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carbonyl)oxypropyl] 7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID21065115
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name[2,2-dimethyl-3-(7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carbonyl)oxypropyl] 7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCC1C2CC(C3OC23)C1C(=O)OCC(C)(C)COC(=O)C1C(C)C2CC1C1OC21
InChIInChI=1S/C23H32O6/c1-9-11-5-13(19-17(11)28-19)15(9)21(24)26-7-23(3,4)8-27-22(25)16-10(2)12-6-14(16)20-18(12)29-20/h9-20H,5-8H2,1-4H3
InChIKeyFNIAXPMKXZUXET-UHFFFAOYSA-N
XLogP2.44
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2,2-dimethyl-3-(7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carbonyl)oxypropyl] 7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carbonyl)oxypropyl] 7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of [2,2-dimethyl-3-(7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carbonyl)oxypropyl] 7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 21065115) is [2,2-dimethyl-3-(7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carbonyl)oxypropyl] 7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for [2,2-dimethyl-3-(7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carbonyl)oxypropyl] 7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for [2,2-dimethyl-3-(7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carbonyl)oxypropyl] 7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is CC1C2CC(C3OC23)C1C(=O)OCC(C)(C)COC(=O)C1C(C)C2CC1C1OC21.
What is the InChIKey of [2,2-dimethyl-3-(7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carbonyl)oxypropyl] 7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is FNIAXPMKXZUXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6/c1-9-11-5-13(19-17(11)28-19)15(9)21(24)26-7-23(3,4)8-27-22(25)16-10(2)12-6-14(16)20-18(12)29-20/h9-20H,5-8H2,1-4H3.
What are the key properties of [2,2-dimethyl-3-(7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carbonyl)oxypropyl] 7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
[2,2-dimethyl-3-(7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carbonyl)oxypropyl] 7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 404.50 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carbonyl)oxypropyl] 7-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 21065115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).