(1S,3R,5S,7R,9S,11S,13R,15R)-4,8,12,16-tetraoxapentacyclo[13.1.0.03,5.07,9.011,13]hexadecane

C12H16O4 — CID 11031496

IUPAC(1S,3R,5S,7R,9S,11S,13R,15R)-4,8,12,16-tetraoxapentacyclo[13.1.0.03,5.07,9.011,13]hexadecane
SMILESC1[C@@H]2O[C@@H]2C[C@@H]2O[C@@H]2C[C@@H]2O[C@@H]2C[C@H]2O[C@@H]12
InChIInChI=1S/C12H16O4/c1-5-7(13-5)2-9-11(15-9)4-12-10(16-12)3-8-6(1)14-8/h5-12H,1-4H2/t5-,6-,7+,8+,9-,10+,11+,12-
InChIKeyAWPQMJFLVGSKMA-ZXEOIRBCSA-N
MW224.26 g/mol
LogP0.63
Rot. Bonds

About (1S,3R,5S,7R,9S,11S,13R,15R)-4,8,12,16-tetraoxapentacyclo[13.1.0.03,5.07,9.011,13]hexadecane

(1S,3R,5S,7R,9S,11S,13R,15R)-4,8,12,16-tetraoxapentacyclo[13.1.0.03,5.07,9.011,13]hexadecane (PubChem CID 11031496) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1S,3R,5S,7R,9S,11S,13R,15R)-4,8,12,16-tetraoxapentacyclo[13.1.0.03,5.07,9.011,13]hexadecane.

Molecular Properties

Compound Name(1S,3R,5S,7R,9S,11S,13R,15R)-4,8,12,16-tetraoxapentacyclo[13.1.0.03,5.07,9.011,13]hexadecane
PubChem CID11031496
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1S,3R,5S,7R,9S,11S,13R,15R)-4,8,12,16-tetraoxapentacyclo[13.1.0.03,5.07,9.011,13]hexadecane
SMILESC1[C@@H]2O[C@@H]2C[C@@H]2O[C@@H]2C[C@@H]2O[C@@H]2C[C@H]2O[C@@H]12
InChIInChI=1S/C12H16O4/c1-5-7(13-5)2-9-11(15-9)4-12-10(16-12)3-8-6(1)14-8/h5-12H,1-4H2/t5-,6-,7+,8+,9-,10+,11+,12-
InChIKeyAWPQMJFLVGSKMA-ZXEOIRBCSA-N
XLogP0.63
TPSA50.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,5S,7R,9S,11S,13R,15R)-4,8,12,16-tetraoxapentacyclo[13.1.0.03,5.07,9.011,13]hexadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,9S,11S,13R,15R)-4,8,12,16-tetraoxapentacyclo[13.1.0.03,5.07,9.011,13]hexadecane?
The IUPAC name of (1S,3R,5S,7R,9S,11S,13R,15R)-4,8,12,16-tetraoxapentacyclo[13.1.0.03,5.07,9.011,13]hexadecane (CID 11031496) is (1S,3R,5S,7R,9S,11S,13R,15R)-4,8,12,16-tetraoxapentacyclo[13.1.0.03,5.07,9.011,13]hexadecane.
What is the SMILES notation for (1S,3R,5S,7R,9S,11S,13R,15R)-4,8,12,16-tetraoxapentacyclo[13.1.0.03,5.07,9.011,13]hexadecane?
The canonical SMILES for (1S,3R,5S,7R,9S,11S,13R,15R)-4,8,12,16-tetraoxapentacyclo[13.1.0.03,5.07,9.011,13]hexadecane is C1[C@@H]2O[C@@H]2C[C@@H]2O[C@@H]2C[C@@H]2O[C@@H]2C[C@H]2O[C@@H]12.
What is the InChIKey of (1S,3R,5S,7R,9S,11S,13R,15R)-4,8,12,16-tetraoxapentacyclo[13.1.0.03,5.07,9.011,13]hexadecane?
The InChIKey is AWPQMJFLVGSKMA-ZXEOIRBCSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-7(13-5)2-9-11(15-9)4-12-10(16-12)3-8-6(1)14-8/h5-12H,1-4H2/t5-,6-,7+,8+,9-,10+,11+,12-.
What are the key properties of (1S,3R,5S,7R,9S,11S,13R,15R)-4,8,12,16-tetraoxapentacyclo[13.1.0.03,5.07,9.011,13]hexadecane?
(1S,3R,5S,7R,9S,11S,13R,15R)-4,8,12,16-tetraoxapentacyclo[13.1.0.03,5.07,9.011,13]hexadecane has a molecular weight of 224.26 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R,9S,11S,13R,15R)-4,8,12,16-tetraoxapentacyclo[13.1.0.03,5.07,9.011,13]hexadecane is sourced from PubChem (CID 11031496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).