3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione

C19H18O7 — CID 85114756

IUPAC3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione
SMILESCC1(O)CC(=O)C2(O)C3=C(CCC2(O)C1)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C19H18O7/c1-17(24)7-12(21)19(26)14-10(5-6-18(19,25)8-17)15(22)13-9(16(14)23)3-2-4-11(13)20/h2-4,20,24-26H,5-8H2,1H3
InChIKeyGUYWBYSVTCSING-UHFFFAOYSA-N
MW358.35 g/mol
LogP0.44
Rot. Bonds

About 3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione

3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 85114756) has the molecular formula C19H18O7 and a molecular weight of 358.35 g/mol. Its IUPAC name is 3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione.

Molecular Properties

Compound Name3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione
PubChem CID85114756
Molecular FormulaC19H18O7
Molecular Weight358.35 g/mol
Exact Mass358.11
IUPAC Name3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione
SMILESCC1(O)CC(=O)C2(O)C3=C(CCC2(O)C1)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C19H18O7/c1-17(24)7-12(21)19(26)14-10(5-6-18(19,25)8-17)15(22)13-9(16(14)23)3-2-4-11(13)20/h2-4,20,24-26H,5-8H2,1H3
InChIKeyGUYWBYSVTCSING-UHFFFAOYSA-N
XLogP0.44
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione?
The IUPAC name of 3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione (CID 85114756) is 3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione.
What is the SMILES notation for 3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione?
The canonical SMILES for 3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione is CC1(O)CC(=O)C2(O)C3=C(CCC2(O)C1)C(=O)c1c(O)cccc1C3=O.
What is the InChIKey of 3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione?
The InChIKey is GUYWBYSVTCSING-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O7/c1-17(24)7-12(21)19(26)14-10(5-6-18(19,25)8-17)15(22)13-9(16(14)23)3-2-4-11(13)20/h2-4,20,24-26H,5-8H2,1H3.
What are the key properties of 3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione?
3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione has a molecular weight of 358.35 g/mol, XLogP of 0.44, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 85114756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).