7,9,10,13,14-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-7,9,12(17),13,18-pentaene-5,15-dione

C22H22O4 — CID 122530112

IUPAC7,9,10,13,14-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-7,9,12(17),13,18-pentaene-5,15-dione
SMILESCC1=C2C(C)=C(C)C3C4=C(C=CC3C23OC3C(=O)O1)CC(=O)C(C)=C4C
InChIInChI=1S/C22H22O4/c1-9-10(2)17-14(8-16(9)23)6-7-15-18(17)11(3)12(4)19-13(5)25-21(24)20-22(15,19)26-20/h6-7,15,18,20H,8H2,1-5H3
InChIKeyLPRXTOBIIBCZFT-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.71
Rot. Bonds

About 7,9,10,13,14-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-7,9,12(17),13,18-pentaene-5,15-dione

7,9,10,13,14-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-7,9,12(17),13,18-pentaene-5,15-dione (PubChem CID 122530112) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 7,9,10,13,14-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-7,9,12(17),13,18-pentaene-5,15-dione.

Molecular Properties

Compound Name7,9,10,13,14-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-7,9,12(17),13,18-pentaene-5,15-dione
PubChem CID122530112
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name7,9,10,13,14-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-7,9,12(17),13,18-pentaene-5,15-dione
SMILESCC1=C2C(C)=C(C)C3C4=C(C=CC3C23OC3C(=O)O1)CC(=O)C(C)=C4C
InChIInChI=1S/C22H22O4/c1-9-10(2)17-14(8-16(9)23)6-7-15-18(17)11(3)12(4)19-13(5)25-21(24)20-22(15,19)26-20/h6-7,15,18,20H,8H2,1-5H3
InChIKeyLPRXTOBIIBCZFT-UHFFFAOYSA-N
XLogP3.71
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,9,10,13,14-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-7,9,12(17),13,18-pentaene-5,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,9,10,13,14-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-7,9,12(17),13,18-pentaene-5,15-dione?
The IUPAC name of 7,9,10,13,14-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-7,9,12(17),13,18-pentaene-5,15-dione (CID 122530112) is 7,9,10,13,14-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-7,9,12(17),13,18-pentaene-5,15-dione.
What is the SMILES notation for 7,9,10,13,14-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-7,9,12(17),13,18-pentaene-5,15-dione?
The canonical SMILES for 7,9,10,13,14-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-7,9,12(17),13,18-pentaene-5,15-dione is CC1=C2C(C)=C(C)C3C4=C(C=CC3C23OC3C(=O)O1)CC(=O)C(C)=C4C.
What is the InChIKey of 7,9,10,13,14-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-7,9,12(17),13,18-pentaene-5,15-dione?
The InChIKey is LPRXTOBIIBCZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-9-10(2)17-14(8-16(9)23)6-7-15-18(17)11(3)12(4)19-13(5)25-21(24)20-22(15,19)26-20/h6-7,15,18,20H,8H2,1-5H3.
What are the key properties of 7,9,10,13,14-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-7,9,12(17),13,18-pentaene-5,15-dione?
7,9,10,13,14-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-7,9,12(17),13,18-pentaene-5,15-dione has a molecular weight of 350.41 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9,10,13,14-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-7,9,12(17),13,18-pentaene-5,15-dione is sourced from PubChem (CID 122530112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).