6-ethyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione

C12H10O7 — CID 135457951

IUPAC6-ethyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione
SMILESCCc1c(O)c(O)c2c(c1O)C(=O)C(O)=C(O)C2=O
InChIInChI=1S/C12H10O7/c1-2-3-6(13)4-5(8(15)7(3)14)10(17)12(19)11(18)9(4)16/h13-15,18-19H,2H2,1H3
InChIKeyDNRFNICCPHGYAX-UHFFFAOYSA-N
MW266.20 g/mol
LogP1.07
Rot. Bonds1

About 6-ethyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione

6-ethyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione (PubChem CID 135457951) has the molecular formula C12H10O7 and a molecular weight of 266.20 g/mol. Its IUPAC name is 6-ethyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name6-ethyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione
PubChem CID135457951
Molecular FormulaC12H10O7
Molecular Weight266.20 g/mol
Exact Mass266.04
IUPAC Name6-ethyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione
SMILESCCc1c(O)c(O)c2c(c1O)C(=O)C(O)=C(O)C2=O
InChIInChI=1S/C12H10O7/c1-2-3-6(13)4-5(8(15)7(3)14)10(17)12(19)11(18)9(4)16/h13-15,18-19H,2H2,1H3
InChIKeyDNRFNICCPHGYAX-UHFFFAOYSA-N
XLogP1.07
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 51.07
H-Bond Donors ≤ 55
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione?
The IUPAC name of 6-ethyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione (CID 135457951) is 6-ethyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione.
What is the SMILES notation for 6-ethyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione?
The canonical SMILES for 6-ethyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione is CCc1c(O)c(O)c2c(c1O)C(=O)C(O)=C(O)C2=O.
What is the InChIKey of 6-ethyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione?
The InChIKey is DNRFNICCPHGYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O7/c1-2-3-6(13)4-5(8(15)7(3)14)10(17)12(19)11(18)9(4)16/h13-15,18-19H,2H2,1H3.
What are the key properties of 6-ethyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione?
6-ethyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione has a molecular weight of 266.20 g/mol, XLogP of 1.07, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione is sourced from PubChem (CID 135457951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).