3,4,4a,5,10,10a-hexahydroanthracene-1,2-dione

C14H14O2 — CID 56623957

IUPAC3,4,4a,5,10,10a-hexahydroanthracene-1,2-dione
SMILESO=C1CCC2CC3CC=CC=C3C=C2C1=O
InChIInChI=1S/C14H14O2/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h1-2,4,8-9,11H,3,5-7H2
InChIKeyLVNMGGHCIGYFHP-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.37
Rot. Bonds

About 3,4,4a,5,10,10a-hexahydroanthracene-1,2-dione

3,4,4a,5,10,10a-hexahydroanthracene-1,2-dione (PubChem CID 56623957) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3,4,4a,5,10,10a-hexahydroanthracene-1,2-dione.

Molecular Properties

Compound Name3,4,4a,5,10,10a-hexahydroanthracene-1,2-dione
PubChem CID56623957
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name3,4,4a,5,10,10a-hexahydroanthracene-1,2-dione
SMILESO=C1CCC2CC3CC=CC=C3C=C2C1=O
InChIInChI=1S/C14H14O2/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h1-2,4,8-9,11H,3,5-7H2
InChIKeyLVNMGGHCIGYFHP-UHFFFAOYSA-N
XLogP2.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,10,10a-hexahydroanthracene-1,2-dione?
The IUPAC name of 3,4,4a,5,10,10a-hexahydroanthracene-1,2-dione (CID 56623957) is 3,4,4a,5,10,10a-hexahydroanthracene-1,2-dione.
What is the SMILES notation for 3,4,4a,5,10,10a-hexahydroanthracene-1,2-dione?
The canonical SMILES for 3,4,4a,5,10,10a-hexahydroanthracene-1,2-dione is O=C1CCC2CC3CC=CC=C3C=C2C1=O.
What is the InChIKey of 3,4,4a,5,10,10a-hexahydroanthracene-1,2-dione?
The InChIKey is LVNMGGHCIGYFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h1-2,4,8-9,11H,3,5-7H2.
What are the key properties of 3,4,4a,5,10,10a-hexahydroanthracene-1,2-dione?
3,4,4a,5,10,10a-hexahydroanthracene-1,2-dione has a molecular weight of 214.26 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,10,10a-hexahydroanthracene-1,2-dione is sourced from PubChem (CID 56623957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).