6-chloro-11-hydroxy-1,4,4a,12a-tetrahydrotetracene-5,12-dione

C18H13ClO3 — CID 4028380

IUPAC6-chloro-11-hydroxy-1,4,4a,12a-tetrahydrotetracene-5,12-dione
SMILESO=C1c2c(c(Cl)c3ccccc3c2O)C(=O)C2CC=CCC12
InChIInChI=1S/C18H13ClO3/c19-15-9-5-1-2-6-10(9)17(21)14-13(15)16(20)11-7-3-4-8-12(11)18(14)22/h1-6,11-12,21H,7-8H2
InChIKeyBCQJUUDWYRSWHD-UHFFFAOYSA-N
MW312.75 g/mol
LogP4.16
Rot. Bonds

About 6-chloro-11-hydroxy-1,4,4a,12a-tetrahydrotetracene-5,12-dione

6-chloro-11-hydroxy-1,4,4a,12a-tetrahydrotetracene-5,12-dione (PubChem CID 4028380) has the molecular formula C18H13ClO3 and a molecular weight of 312.75 g/mol. Its IUPAC name is 6-chloro-11-hydroxy-1,4,4a,12a-tetrahydrotetracene-5,12-dione.

Molecular Properties

Compound Name6-chloro-11-hydroxy-1,4,4a,12a-tetrahydrotetracene-5,12-dione
PubChem CID4028380
Molecular FormulaC18H13ClO3
Molecular Weight312.75 g/mol
Exact Mass312.06
IUPAC Name6-chloro-11-hydroxy-1,4,4a,12a-tetrahydrotetracene-5,12-dione
SMILESO=C1c2c(c(Cl)c3ccccc3c2O)C(=O)C2CC=CCC12
InChIInChI=1S/C18H13ClO3/c19-15-9-5-1-2-6-10(9)17(21)14-13(15)16(20)11-7-3-4-8-12(11)18(14)22/h1-6,11-12,21H,7-8H2
InChIKeyBCQJUUDWYRSWHD-UHFFFAOYSA-N
XLogP4.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-1,4-dihydroxy-5a,6,11,11a-tetrahydrotetracene-5,12-dione
CID 2752955
(4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione
CID 98115769
4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione
CID 69410118
2-[(4R)-4-tert-butylcyclohexen-1-yl]-3-chloronaphthalene-1,4-diol
CID 123742457
4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione
CID 14314340
10-hydroxy-9-phenyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one
CID 15254856
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
1,4,4a,9a-tetrahydroanthracene-9,10-dione;1,4-dihydroanthracene-9,10-dione
CID 21297031
anthracene-9,10-diol;anthracene-9,10-dione
CID 88635748
1-chloro-6,11-dihydroxy-4-methylnaphtho[2,3-g]isoquinoline-5,12-dione
CID 135578215
8,9-dichloro-6,11-dihydroxytetracene-5,12-dione
CID 19090660
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274

Frequently Asked Questions

What is the IUPAC name of 6-chloro-11-hydroxy-1,4,4a,12a-tetrahydrotetracene-5,12-dione?
The IUPAC name of 6-chloro-11-hydroxy-1,4,4a,12a-tetrahydrotetracene-5,12-dione (CID 4028380) is 6-chloro-11-hydroxy-1,4,4a,12a-tetrahydrotetracene-5,12-dione.
What is the SMILES notation for 6-chloro-11-hydroxy-1,4,4a,12a-tetrahydrotetracene-5,12-dione?
The canonical SMILES for 6-chloro-11-hydroxy-1,4,4a,12a-tetrahydrotetracene-5,12-dione is O=C1c2c(c(Cl)c3ccccc3c2O)C(=O)C2CC=CCC12.
What is the InChIKey of 6-chloro-11-hydroxy-1,4,4a,12a-tetrahydrotetracene-5,12-dione?
The InChIKey is BCQJUUDWYRSWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO3/c19-15-9-5-1-2-6-10(9)17(21)14-13(15)16(20)11-7-3-4-8-12(11)18(14)22/h1-6,11-12,21H,7-8H2.
What are the key properties of 6-chloro-11-hydroxy-1,4,4a,12a-tetrahydrotetracene-5,12-dione?
6-chloro-11-hydroxy-1,4,4a,12a-tetrahydrotetracene-5,12-dione has a molecular weight of 312.75 g/mol, XLogP of 4.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-11-hydroxy-1,4,4a,12a-tetrahydrotetracene-5,12-dione is sourced from PubChem (CID 4028380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).