(1R,2R,6S,7S,8R,12S)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-9,11-dione

C13H14O5 — CID 11975861

IUPAC(1R,2R,6S,7S,8R,12S)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-9,11-dione
SMILESCC1(C)O[C@@H]2[C@@H]3C=C[C@H]([C@@H]2O1)[C@H]1C(=O)OC(=O)[C@@H]31
InChIInChI=1S/C13H14O5/c1-13(2)17-9-5-3-4-6(10(9)18-13)8-7(5)11(14)16-12(8)15/h3-10H,1-2H3/t5-,6+,7+,8-,9-,10+
InChIKeyLHNSAPJQGQBISO-UXAOAXNSSA-N
MW250.25 g/mol
LogP0.64
Rot. Bonds

About (1R,2R,6S,7S,8R,12S)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-9,11-dione

(1R,2R,6S,7S,8R,12S)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-9,11-dione (PubChem CID 11975861) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (1R,2R,6S,7S,8R,12S)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-9,11-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S,8R,12S)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-9,11-dione
PubChem CID11975861
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(1R,2R,6S,7S,8R,12S)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-9,11-dione
SMILESCC1(C)O[C@@H]2[C@@H]3C=C[C@H]([C@@H]2O1)[C@H]1C(=O)OC(=O)[C@@H]31
InChIInChI=1S/C13H14O5/c1-13(2)17-9-5-3-4-6(10(9)18-13)8-7(5)11(14)16-12(8)15/h3-10H,1-2H3/t5-,6+,7+,8-,9-,10+
InChIKeyLHNSAPJQGQBISO-UXAOAXNSSA-N
XLogP0.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7S,8R,12S)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-9,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,8R,12S)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-9,11-dione?
The IUPAC name of (1R,2R,6S,7S,8R,12S)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-9,11-dione (CID 11975861) is (1R,2R,6S,7S,8R,12S)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-9,11-dione.
What is the SMILES notation for (1R,2R,6S,7S,8R,12S)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-9,11-dione?
The canonical SMILES for (1R,2R,6S,7S,8R,12S)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-9,11-dione is CC1(C)O[C@@H]2[C@@H]3C=C[C@H]([C@@H]2O1)[C@H]1C(=O)OC(=O)[C@@H]31.
What is the InChIKey of (1R,2R,6S,7S,8R,12S)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-9,11-dione?
The InChIKey is LHNSAPJQGQBISO-UXAOAXNSSA-N. The full InChI is InChI=1S/C13H14O5/c1-13(2)17-9-5-3-4-6(10(9)18-13)8-7(5)11(14)16-12(8)15/h3-10H,1-2H3/t5-,6+,7+,8-,9-,10+.
What are the key properties of (1R,2R,6S,7S,8R,12S)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-9,11-dione?
(1R,2R,6S,7S,8R,12S)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-9,11-dione has a molecular weight of 250.25 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8R,12S)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-9,11-dione is sourced from PubChem (CID 11975861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).