1,8-diethyl-17,18-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,6,9,13,15,17,19-heptaene-4,5,11,12-tetrone

C26H22O6 — CID 122210307

IUPAC1,8-diethyl-17,18-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,6,9,13,15,17,19-heptaene-4,5,11,12-tetrone
SMILESCCC12C3=CC(=O)C(=O)C=C3C(CC)(C3=CC(=O)C(=O)C=C31)c1cc(OC)c(OC)cc12
InChIInChI=1S/C26H22O6/c1-5-25-13-7-19(27)21(29)9-15(13)26(6-2,16-10-22(30)20(28)8-14(16)25)18-12-24(32-4)23(31-3)11-17(18)25/h7-12H,5-6H2,1-4H3
InChIKeySCZANABVRVZBHJ-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.04
Rot. Bonds4

About 1,8-diethyl-17,18-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,6,9,13,15,17,19-heptaene-4,5,11,12-tetrone

1,8-diethyl-17,18-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,6,9,13,15,17,19-heptaene-4,5,11,12-tetrone (PubChem CID 122210307) has the molecular formula C26H22O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is 1,8-diethyl-17,18-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,6,9,13,15,17,19-heptaene-4,5,11,12-tetrone.

Molecular Properties

Compound Name1,8-diethyl-17,18-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,6,9,13,15,17,19-heptaene-4,5,11,12-tetrone
PubChem CID122210307
Molecular FormulaC26H22O6
Molecular Weight430.46 g/mol
Exact Mass430.14
IUPAC Name1,8-diethyl-17,18-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,6,9,13,15,17,19-heptaene-4,5,11,12-tetrone
SMILESCCC12C3=CC(=O)C(=O)C=C3C(CC)(C3=CC(=O)C(=O)C=C31)c1cc(OC)c(OC)cc12
InChIInChI=1S/C26H22O6/c1-5-25-13-7-19(27)21(29)9-15(13)26(6-2,16-10-22(30)20(28)8-14(16)25)18-12-24(32-4)23(31-3)11-17(18)25/h7-12H,5-6H2,1-4H3
InChIKeySCZANABVRVZBHJ-UHFFFAOYSA-N
XLogP3.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,8-diethyl-17,18-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,6,9,13,15,17,19-heptaene-4,5,11,12-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,8-diethyl-17,18-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,6,9,13,15,17,19-heptaene-4,5,11,12-tetrone?
The IUPAC name of 1,8-diethyl-17,18-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,6,9,13,15,17,19-heptaene-4,5,11,12-tetrone (CID 122210307) is 1,8-diethyl-17,18-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,6,9,13,15,17,19-heptaene-4,5,11,12-tetrone.
What is the SMILES notation for 1,8-diethyl-17,18-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,6,9,13,15,17,19-heptaene-4,5,11,12-tetrone?
The canonical SMILES for 1,8-diethyl-17,18-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,6,9,13,15,17,19-heptaene-4,5,11,12-tetrone is CCC12C3=CC(=O)C(=O)C=C3C(CC)(C3=CC(=O)C(=O)C=C31)c1cc(OC)c(OC)cc12.
What is the InChIKey of 1,8-diethyl-17,18-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,6,9,13,15,17,19-heptaene-4,5,11,12-tetrone?
The InChIKey is SCZANABVRVZBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O6/c1-5-25-13-7-19(27)21(29)9-15(13)26(6-2,16-10-22(30)20(28)8-14(16)25)18-12-24(32-4)23(31-3)11-17(18)25/h7-12H,5-6H2,1-4H3.
What are the key properties of 1,8-diethyl-17,18-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,6,9,13,15,17,19-heptaene-4,5,11,12-tetrone?
1,8-diethyl-17,18-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,6,9,13,15,17,19-heptaene-4,5,11,12-tetrone has a molecular weight of 430.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diethyl-17,18-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,6,9,13,15,17,19-heptaene-4,5,11,12-tetrone is sourced from PubChem (CID 122210307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).