18,19-dimethoxypentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22),18,20-decaene-10,11-dione

C24H16O4 — CID 10690369

IUPAC18,19-dimethoxypentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22),18,20-decaene-10,11-dione
SMILESCOc1ccc2c(ccc3cc4c(cc32)-c2ccccc2C(=O)C4=O)c1OC
InChIInChI=1S/C24H16O4/c1-27-21-10-9-15-17(24(21)28-2)8-7-13-11-20-19(12-18(13)15)14-5-3-4-6-16(14)22(25)23(20)26/h3-12H,1-2H3
InChIKeyIBGWFSBMDVOMKD-UHFFFAOYSA-N
MW368.39 g/mol
LogP5.06
Rot. Bonds2

About 18,19-dimethoxypentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22),18,20-decaene-10,11-dione

18,19-dimethoxypentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22),18,20-decaene-10,11-dione (PubChem CID 10690369) has the molecular formula C24H16O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 18,19-dimethoxypentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22),18,20-decaene-10,11-dione.

Molecular Properties

Compound Name18,19-dimethoxypentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22),18,20-decaene-10,11-dione
PubChem CID10690369
Molecular FormulaC24H16O4
Molecular Weight368.39 g/mol
Exact Mass368.10
IUPAC Name18,19-dimethoxypentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22),18,20-decaene-10,11-dione
SMILESCOc1ccc2c(ccc3cc4c(cc32)-c2ccccc2C(=O)C4=O)c1OC
InChIInChI=1S/C24H16O4/c1-27-21-10-9-15-17(24(21)28-2)8-7-13-11-20-19(12-18(13)15)14-5-3-4-6-16(14)22(25)23(20)26/h3-12H,1-2H3
InChIKeyIBGWFSBMDVOMKD-UHFFFAOYSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.39
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18,19-dimethoxypentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22),18,20-decaene-10,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,19-dimethoxypentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22),18,20-decaene-10,11-dione?
The IUPAC name of 18,19-dimethoxypentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22),18,20-decaene-10,11-dione (CID 10690369) is 18,19-dimethoxypentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22),18,20-decaene-10,11-dione.
What is the SMILES notation for 18,19-dimethoxypentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22),18,20-decaene-10,11-dione?
The canonical SMILES for 18,19-dimethoxypentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22),18,20-decaene-10,11-dione is COc1ccc2c(ccc3cc4c(cc32)-c2ccccc2C(=O)C4=O)c1OC.
What is the InChIKey of 18,19-dimethoxypentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22),18,20-decaene-10,11-dione?
The InChIKey is IBGWFSBMDVOMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O4/c1-27-21-10-9-15-17(24(21)28-2)8-7-13-11-20-19(12-18(13)15)14-5-3-4-6-16(14)22(25)23(20)26/h3-12H,1-2H3.
What are the key properties of 18,19-dimethoxypentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22),18,20-decaene-10,11-dione?
18,19-dimethoxypentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22),18,20-decaene-10,11-dione has a molecular weight of 368.39 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18,19-dimethoxypentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22),18,20-decaene-10,11-dione is sourced from PubChem (CID 10690369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).