(1R,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one

C11H14O6 — CID 135021802

IUPAC(1R,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one
SMILESCC1(C)O[C@H]2O[C@@H]3CO[C@H]4CC(=O)O[C@]43[C@H]2O1
InChIInChI=1S/C11H14O6/c1-10(2)16-8-9(17-10)14-6-4-13-5-3-7(12)15-11(5,6)8/h5-6,8-9H,3-4H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1
InChIKeyHXZBFUNGKNFHFD-KHBMLBSESA-N
MW242.23 g/mol
LogP-0.05
Rot. Bonds

About (1R,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one

(1R,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one (PubChem CID 135021802) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is (1R,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one.

Molecular Properties

Compound Name(1R,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one
PubChem CID135021802
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name(1R,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one
SMILESCC1(C)O[C@H]2O[C@@H]3CO[C@H]4CC(=O)O[C@]43[C@H]2O1
InChIInChI=1S/C11H14O6/c1-10(2)16-8-9(17-10)14-6-4-13-5-3-7(12)15-11(5,6)8/h5-6,8-9H,3-4H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1
InChIKeyHXZBFUNGKNFHFD-KHBMLBSESA-N
XLogP-0.05
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one 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 (1R,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one?
The IUPAC name of (1R,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one (CID 135021802) is (1R,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one.
What is the SMILES notation for (1R,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one?
The canonical SMILES for (1R,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one is CC1(C)O[C@H]2O[C@@H]3CO[C@H]4CC(=O)O[C@]43[C@H]2O1.
What is the InChIKey of (1R,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one?
The InChIKey is HXZBFUNGKNFHFD-KHBMLBSESA-N. The full InChI is InChI=1S/C11H14O6/c1-10(2)16-8-9(17-10)14-6-4-13-5-3-7(12)15-11(5,6)8/h5-6,8-9H,3-4H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1.
What are the key properties of (1R,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one?
(1R,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one has a molecular weight of 242.23 g/mol, XLogP of -0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one is sourced from PubChem (CID 135021802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).