3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate

C20H17O8- — CID 86289421

IUPAC3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate
SMILESCC(=O)CCC[C@H](O)c1c(O)cc2c(c1[O-])C(=O)c1c(O)cc(O)cc1C2=O
InChIInChI=1S/C20H18O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-7,12,22-25,28H,2-4H2,1H3/p-1/t12-/m0/s1
InChIKeyJJDSVOQKAOJVOK-LBPRGKRZSA-M
MW385.35 g/mol
LogP1.45
Rot. Bonds5

About 3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate

3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate (PubChem CID 86289421) has the molecular formula C20H17O8- and a molecular weight of 385.35 g/mol. Its IUPAC name is 3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate.

Molecular Properties

Compound Name3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate
PubChem CID86289421
Molecular FormulaC20H17O8-
Molecular Weight385.35 g/mol
Exact Mass385.09
IUPAC Name3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate
SMILESCC(=O)CCC[C@H](O)c1c(O)cc2c(c1[O-])C(=O)c1c(O)cc(O)cc1C2=O
InChIInChI=1S/C20H18O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-7,12,22-25,28H,2-4H2,1H3/p-1/t12-/m0/s1
InChIKeyJJDSVOQKAOJVOK-LBPRGKRZSA-M
XLogP1.45
TPSA155.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate?
The IUPAC name of 3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate (CID 86289421) is 3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate.
What is the SMILES notation for 3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate?
The canonical SMILES for 3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate is CC(=O)CCC[C@H](O)c1c(O)cc2c(c1[O-])C(=O)c1c(O)cc(O)cc1C2=O.
What is the InChIKey of 3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate?
The InChIKey is JJDSVOQKAOJVOK-LBPRGKRZSA-M. The full InChI is InChI=1S/C20H18O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-7,12,22-25,28H,2-4H2,1H3/p-1/t12-/m0/s1.
What are the key properties of 3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate?
3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate has a molecular weight of 385.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate is sourced from PubChem (CID 86289421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).