(1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione

C13H10O5 — CID 125492900

IUPAC(1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione
SMILESCOc1ccc2c(c1)[C@H]1O[C@H]2[C@@H]2C(=O)OC(=O)[C@H]21
InChIInChI=1S/C13H10O5/c1-16-5-2-3-6-7(4-5)11-9-8(10(6)17-11)12(14)18-13(9)15/h2-4,8-11H,1H3/t8-,9-,10-,11-/m1/s1
InChIKeyLUOMIGCTFGQRJK-GWOFURMSSA-N
MW246.22 g/mol
LogP1.14
Rot. Bonds1

About (1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione

(1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione (PubChem CID 125492900) has the molecular formula C13H10O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is (1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione.

Molecular Properties

Compound Name(1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione
PubChem CID125492900
Molecular FormulaC13H10O5
Molecular Weight246.22 g/mol
Exact Mass246.05
IUPAC Name(1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione
SMILESCOc1ccc2c(c1)[C@H]1O[C@H]2[C@@H]2C(=O)OC(=O)[C@H]21
InChIInChI=1S/C13H10O5/c1-16-5-2-3-6-7(4-5)11-9-8(10(6)17-11)12(14)18-13(9)15/h2-4,8-11H,1H3/t8-,9-,10-,11-/m1/s1
InChIKeyLUOMIGCTFGQRJK-GWOFURMSSA-N
XLogP1.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione with MolForge

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Related Compounds

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CID 101360658
(1S,8R,10R)-5,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one
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CID 10614452
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CID 98546259
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(1R,2R,3R,6S,7R,8S)-11-methoxy-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione
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CID 162406258

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione?
The IUPAC name of (1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione (CID 125492900) is (1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione.
What is the SMILES notation for (1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione?
The canonical SMILES for (1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione is COc1ccc2c(c1)[C@H]1O[C@H]2[C@@H]2C(=O)OC(=O)[C@H]21.
What is the InChIKey of (1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione?
The InChIKey is LUOMIGCTFGQRJK-GWOFURMSSA-N. The full InChI is InChI=1S/C13H10O5/c1-16-5-2-3-6-7(4-5)11-9-8(10(6)17-11)12(14)18-13(9)15/h2-4,8-11H,1H3/t8-,9-,10-,11-/m1/s1.
What are the key properties of (1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione?
(1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione has a molecular weight of 246.22 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione is sourced from PubChem (CID 125492900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).