(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate

C25H36O4 — CID 70888766

IUPAC(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)CC1(C(=O)OC2CC3CC2C2C4CC(C5COC(=O)C54)C32)CC1(C)C
InChIInChI=1S/C25H36O4/c1-23(2,3)10-25(11-24(25,4)5)22(27)29-17-7-12-6-14(17)19-15-8-13(18(12)19)16-9-28-21(26)20(15)16/h12-20H,6-11H2,1-5H3
InChIKeyRGNGKIGIQVZECN-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.46
Rot. Bonds3

About (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate

(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 70888766) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID70888766
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)CC1(C(=O)OC2CC3CC2C2C4CC(C5COC(=O)C54)C32)CC1(C)C
InChIInChI=1S/C25H36O4/c1-23(2,3)10-25(11-24(25,4)5)22(27)29-17-7-12-6-14(17)19-15-8-13(18(12)19)16-9-28-21(26)20(15)16/h12-20H,6-11H2,1-5H3
InChIKeyRGNGKIGIQVZECN-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-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 (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 70888766) is (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate is CC(C)(C)CC1(C(=O)OC2CC3CC2C2C4CC(C5COC(=O)C54)C32)CC1(C)C.
What is the InChIKey of (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is RGNGKIGIQVZECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-23(2,3)10-25(11-24(25,4)5)22(27)29-17-7-12-6-14(17)19-15-8-13(18(12)19)16-9-28-21(26)20(15)16/h12-20H,6-11H2,1-5H3.
What are the key properties of (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 400.56 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 70888766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).