4,9,10,11,12-pentahydroxy-11,12-dihydro-10H-perylen-3-one

C20H14O6 — CID 162815421

IUPAC4,9,10,11,12-pentahydroxy-11,12-dihydro-10H-perylen-3-one
SMILESO=C1C=Cc2c3c4c(c(O)ccc4c4ccc(O)c1c24)C(O)C(O)C3O
InChIInChI=1S/C20H14O6/c21-10-4-1-7-8-2-5-12(23)17-14(8)15(18(24)20(26)19(17)25)9-3-6-11(22)16(10)13(7)9/h1-6,18-21,23-26H
InChIKeyLYFFSXMYKSNTOT-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.06
Rot. Bonds

About 4,9,10,11,12-pentahydroxy-11,12-dihydro-10H-perylen-3-one

4,9,10,11,12-pentahydroxy-11,12-dihydro-10H-perylen-3-one (PubChem CID 162815421) has the molecular formula C20H14O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is 4,9,10,11,12-pentahydroxy-11,12-dihydro-10H-perylen-3-one.

Molecular Properties

Compound Name4,9,10,11,12-pentahydroxy-11,12-dihydro-10H-perylen-3-one
PubChem CID162815421
Molecular FormulaC20H14O6
Molecular Weight350.33 g/mol
Exact Mass350.08
IUPAC Name4,9,10,11,12-pentahydroxy-11,12-dihydro-10H-perylen-3-one
SMILESO=C1C=Cc2c3c4c(c(O)ccc4c4ccc(O)c1c24)C(O)C(O)C3O
InChIInChI=1S/C20H14O6/c21-10-4-1-7-8-2-5-12(23)17-14(8)15(18(24)20(26)19(17)25)9-3-6-11(22)16(10)13(7)9/h1-6,18-21,23-26H
InChIKeyLYFFSXMYKSNTOT-UHFFFAOYSA-N
XLogP2.06
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,9,10,11,12-pentahydroxy-11,12-dihydro-10H-perylen-3-one?
The IUPAC name of 4,9,10,11,12-pentahydroxy-11,12-dihydro-10H-perylen-3-one (CID 162815421) is 4,9,10,11,12-pentahydroxy-11,12-dihydro-10H-perylen-3-one.
What is the SMILES notation for 4,9,10,11,12-pentahydroxy-11,12-dihydro-10H-perylen-3-one?
The canonical SMILES for 4,9,10,11,12-pentahydroxy-11,12-dihydro-10H-perylen-3-one is O=C1C=Cc2c3c4c(c(O)ccc4c4ccc(O)c1c24)C(O)C(O)C3O.
What is the InChIKey of 4,9,10,11,12-pentahydroxy-11,12-dihydro-10H-perylen-3-one?
The InChIKey is LYFFSXMYKSNTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O6/c21-10-4-1-7-8-2-5-12(23)17-14(8)15(18(24)20(26)19(17)25)9-3-6-11(22)16(10)13(7)9/h1-6,18-21,23-26H.
What are the key properties of 4,9,10,11,12-pentahydroxy-11,12-dihydro-10H-perylen-3-one?
4,9,10,11,12-pentahydroxy-11,12-dihydro-10H-perylen-3-one has a molecular weight of 350.33 g/mol, XLogP of 2.06, 0 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,10,11,12-pentahydroxy-11,12-dihydro-10H-perylen-3-one is sourced from PubChem (CID 162815421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).