(1R,10R,13R)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-trien-8-one

C14H14O5 — CID 71623807

IUPAC(1R,10R,13R)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-trien-8-one
SMILESC[C@@]12CC[C@H]3OC(=O)c4ccccc4[C@]3(CO1)OO2
InChIInChI=1S/C14H14O5/c1-13-7-6-11-14(8-16-13,19-18-13)10-5-3-2-4-9(10)12(15)17-11/h2-5,11H,6-8H2,1H3/t11-,13-,14+/m1/s1
InChIKeyYVKQBWPQYADLSR-BNOWGMLFSA-N
MW262.26 g/mol
LogP1.91
Rot. Bonds

About (1R,10R,13R)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-trien-8-one

(1R,10R,13R)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-trien-8-one (PubChem CID 71623807) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is (1R,10R,13R)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-trien-8-one.

Molecular Properties

Compound Name(1R,10R,13R)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-trien-8-one
PubChem CID71623807
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name(1R,10R,13R)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-trien-8-one
SMILESC[C@@]12CC[C@H]3OC(=O)c4ccccc4[C@]3(CO1)OO2
InChIInChI=1S/C14H14O5/c1-13-7-6-11-14(8-16-13,19-18-13)10-5-3-2-4-9(10)12(15)17-11/h2-5,11H,6-8H2,1H3/t11-,13-,14+/m1/s1
InChIKeyYVKQBWPQYADLSR-BNOWGMLFSA-N
XLogP1.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,10R,13R)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-trien-8-one?
The IUPAC name of (1R,10R,13R)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-trien-8-one (CID 71623807) is (1R,10R,13R)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-trien-8-one.
What is the SMILES notation for (1R,10R,13R)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-trien-8-one?
The canonical SMILES for (1R,10R,13R)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-trien-8-one is C[C@@]12CC[C@H]3OC(=O)c4ccccc4[C@]3(CO1)OO2.
What is the InChIKey of (1R,10R,13R)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-trien-8-one?
The InChIKey is YVKQBWPQYADLSR-BNOWGMLFSA-N. The full InChI is InChI=1S/C14H14O5/c1-13-7-6-11-14(8-16-13,19-18-13)10-5-3-2-4-9(10)12(15)17-11/h2-5,11H,6-8H2,1H3/t11-,13-,14+/m1/s1.
What are the key properties of (1R,10R,13R)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-trien-8-one?
(1R,10R,13R)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-trien-8-one has a molecular weight of 262.26 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,13R)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-trien-8-one is sourced from PubChem (CID 71623807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).