1,7,11,12-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione

C25H18O7 — CID 163111867

IUPAC1,7,11,12-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione
SMILESCC(=O)Cc1cc(O)c2c(c1)CCc1c-2cc2c(c1O)C(=O)c1ccc(O)c(O)c1C2=O
InChIInChI=1S/C25H18O7/c1-10(26)6-11-7-12-2-3-13-15(19(12)18(28)8-11)9-16-21(22(13)29)23(30)14-4-5-17(27)25(32)20(14)24(16)31/h4-5,7-9,27-29,32H,2-3,6H2,1H3
InChIKeyOHFBCYIDCWRJLB-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.18
Rot. Bonds2

About 1,7,11,12-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione

1,7,11,12-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione (PubChem CID 163111867) has the molecular formula C25H18O7 and a molecular weight of 430.41 g/mol. Its IUPAC name is 1,7,11,12-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione.

Molecular Properties

Compound Name1,7,11,12-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione
PubChem CID163111867
Molecular FormulaC25H18O7
Molecular Weight430.41 g/mol
Exact Mass430.11
IUPAC Name1,7,11,12-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione
SMILESCC(=O)Cc1cc(O)c2c(c1)CCc1c-2cc2c(c1O)C(=O)c1ccc(O)c(O)c1C2=O
InChIInChI=1S/C25H18O7/c1-10(26)6-11-7-12-2-3-13-15(19(12)18(28)8-11)9-16-21(22(13)29)23(30)14-4-5-17(27)25(32)20(14)24(16)31/h4-5,7-9,27-29,32H,2-3,6H2,1H3
InChIKeyOHFBCYIDCWRJLB-UHFFFAOYSA-N
XLogP3.18
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7,11,12-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione?
The IUPAC name of 1,7,11,12-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione (CID 163111867) is 1,7,11,12-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione.
What is the SMILES notation for 1,7,11,12-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione?
The canonical SMILES for 1,7,11,12-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione is CC(=O)Cc1cc(O)c2c(c1)CCc1c-2cc2c(c1O)C(=O)c1ccc(O)c(O)c1C2=O.
What is the InChIKey of 1,7,11,12-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione?
The InChIKey is OHFBCYIDCWRJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O7/c1-10(26)6-11-7-12-2-3-13-15(19(12)18(28)8-11)9-16-21(22(13)29)23(30)14-4-5-17(27)25(32)20(14)24(16)31/h4-5,7-9,27-29,32H,2-3,6H2,1H3.
What are the key properties of 1,7,11,12-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione?
1,7,11,12-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione has a molecular weight of 430.41 g/mol, XLogP of 3.18, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,11,12-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione is sourced from PubChem (CID 163111867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).