(1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane

C12H18O5 — CID 11413812

IUPAC(1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane
SMILESCC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@H]3[C@@H]3O[C@@H]3[C@H]2O1
InChIInChI=1S/C12H18O5/c1-11(2)14-7-5-6(13-5)8-10(9(7)16-11)17-12(3,4)15-8/h5-10H,1-4H3/t5-,6+,7+,8-,9+,10-
InChIKeyIVJPXHHNHCGORL-UXOIPIPASA-N
MW242.27 g/mol
LogP0.81
Rot. Bonds

About (1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane

(1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane (PubChem CID 11413812) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane.

Molecular Properties

Compound Name(1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane
PubChem CID11413812
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane
SMILESCC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@H]3[C@@H]3O[C@@H]3[C@H]2O1
InChIInChI=1S/C12H18O5/c1-11(2)14-7-5-6(13-5)8-10(9(7)16-11)17-12(3,4)15-8/h5-10H,1-4H3/t5-,6+,7+,8-,9+,10-
InChIKeyIVJPXHHNHCGORL-UXOIPIPASA-N
XLogP0.81
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane?
The IUPAC name of (1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane (CID 11413812) is (1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane.
What is the SMILES notation for (1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane?
The canonical SMILES for (1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane is CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@H]3[C@@H]3O[C@@H]3[C@H]2O1.
What is the InChIKey of (1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane?
The InChIKey is IVJPXHHNHCGORL-UXOIPIPASA-N. The full InChI is InChI=1S/C12H18O5/c1-11(2)14-7-5-6(13-5)8-10(9(7)16-11)17-12(3,4)15-8/h5-10H,1-4H3/t5-,6+,7+,8-,9+,10-.
What are the key properties of (1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane?
(1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane has a molecular weight of 242.27 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane is sourced from PubChem (CID 11413812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).