13,20-dihydroxypentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),4,6,8,12,14,16,18-octaene-3,10-dione

C20H12O4 — CID 628965

IUPAC13,20-dihydroxypentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),4,6,8,12,14,16,18-octaene-3,10-dione
SMILESO=C1c2ccccc2C(=O)C2c3c(c(O)c4ccccc4c3O)C12
InChIInChI=1S/C20H12O4/c21-17-9-5-1-2-6-10(9)18(22)14-13(17)15-16(14)20(24)12-8-4-3-7-11(12)19(15)23/h1-8,13-14,23-24H
InChIKeyMVGCIFXFMUMGSO-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.51
Rot. Bonds

About 13,20-dihydroxypentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),4,6,8,12,14,16,18-octaene-3,10-dione

13,20-dihydroxypentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),4,6,8,12,14,16,18-octaene-3,10-dione (PubChem CID 628965) has the molecular formula C20H12O4 and a molecular weight of 316.31 g/mol. Its IUPAC name is 13,20-dihydroxypentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),4,6,8,12,14,16,18-octaene-3,10-dione.

Molecular Properties

Compound Name13,20-dihydroxypentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),4,6,8,12,14,16,18-octaene-3,10-dione
PubChem CID628965
Molecular FormulaC20H12O4
Molecular Weight316.31 g/mol
Exact Mass316.07
IUPAC Name13,20-dihydroxypentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),4,6,8,12,14,16,18-octaene-3,10-dione
SMILESO=C1c2ccccc2C(=O)C2c3c(c(O)c4ccccc4c3O)C12
InChIInChI=1S/C20H12O4/c21-17-9-5-1-2-6-10(9)18(22)14-13(17)15-16(14)20(24)12-8-4-3-7-11(12)19(15)23/h1-8,13-14,23-24H
InChIKeyMVGCIFXFMUMGSO-UHFFFAOYSA-N
XLogP3.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13,20-dihydroxypentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),4,6,8,12,14,16,18-octaene-3,10-dione?
The IUPAC name of 13,20-dihydroxypentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),4,6,8,12,14,16,18-octaene-3,10-dione (CID 628965) is 13,20-dihydroxypentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),4,6,8,12,14,16,18-octaene-3,10-dione.
What is the SMILES notation for 13,20-dihydroxypentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),4,6,8,12,14,16,18-octaene-3,10-dione?
The canonical SMILES for 13,20-dihydroxypentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),4,6,8,12,14,16,18-octaene-3,10-dione is O=C1c2ccccc2C(=O)C2c3c(c(O)c4ccccc4c3O)C12.
What is the InChIKey of 13,20-dihydroxypentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),4,6,8,12,14,16,18-octaene-3,10-dione?
The InChIKey is MVGCIFXFMUMGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O4/c21-17-9-5-1-2-6-10(9)18(22)14-13(17)15-16(14)20(24)12-8-4-3-7-11(12)19(15)23/h1-8,13-14,23-24H.
What are the key properties of 13,20-dihydroxypentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),4,6,8,12,14,16,18-octaene-3,10-dione?
13,20-dihydroxypentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),4,6,8,12,14,16,18-octaene-3,10-dione has a molecular weight of 316.31 g/mol, XLogP of 3.51, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,20-dihydroxypentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),4,6,8,12,14,16,18-octaene-3,10-dione is sourced from PubChem (CID 628965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).