(11S,13S)-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3,5,7-tetraene-2,9-dione

C15H12O4 — CID 24971370

IUPAC(11S,13S)-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3,5,7-tetraene-2,9-dione
SMILESCC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H]2O[C@@H]21
InChIInChI=1S/C15H12O4/c1-15(2)14-13(18-14)9-10(16)7-5-3-4-6-8(7)11(17)12(9)19-15/h3-6,13-14H,1-2H3/t13-,14-/m0/s1
InChIKeySTGAGSZHQWTSQD-KBPBESRZSA-N
MW256.26 g/mol
LogP1.90
Rot. Bonds

About (11S,13S)-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3,5,7-tetraene-2,9-dione

(11S,13S)-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3,5,7-tetraene-2,9-dione (PubChem CID 24971370) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is (11S,13S)-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3,5,7-tetraene-2,9-dione.

Molecular Properties

Compound Name(11S,13S)-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3,5,7-tetraene-2,9-dione
PubChem CID24971370
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name(11S,13S)-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3,5,7-tetraene-2,9-dione
SMILESCC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H]2O[C@@H]21
InChIInChI=1S/C15H12O4/c1-15(2)14-13(18-14)9-10(16)7-5-3-4-6-8(7)11(17)12(9)19-15/h3-6,13-14H,1-2H3/t13-,14-/m0/s1
InChIKeySTGAGSZHQWTSQD-KBPBESRZSA-N
XLogP1.90
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11S,13S)-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3,5,7-tetraene-2,9-dione?
The IUPAC name of (11S,13S)-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3,5,7-tetraene-2,9-dione (CID 24971370) is (11S,13S)-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3,5,7-tetraene-2,9-dione.
What is the SMILES notation for (11S,13S)-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3,5,7-tetraene-2,9-dione?
The canonical SMILES for (11S,13S)-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3,5,7-tetraene-2,9-dione is CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H]2O[C@@H]21.
What is the InChIKey of (11S,13S)-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3,5,7-tetraene-2,9-dione?
The InChIKey is STGAGSZHQWTSQD-KBPBESRZSA-N. The full InChI is InChI=1S/C15H12O4/c1-15(2)14-13(18-14)9-10(16)7-5-3-4-6-8(7)11(17)12(9)19-15/h3-6,13-14H,1-2H3/t13-,14-/m0/s1.
What are the key properties of (11S,13S)-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3,5,7-tetraene-2,9-dione?
(11S,13S)-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3,5,7-tetraene-2,9-dione has a molecular weight of 256.26 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,13S)-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3,5,7-tetraene-2,9-dione is sourced from PubChem (CID 24971370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).