(5-acetyloxy-9,10-dihydroxy-1,4-dihydroanthracen-1-yl) acetate

C18H16O6 — CID 91898332

IUPAC(5-acetyloxy-9,10-dihydroxy-1,4-dihydroanthracen-1-yl) acetate
SMILESCC(=O)Oc1cccc2c(O)c3c(c(O)c12)CC=CC3OC(C)=O
InChIInChI=1S/C18H16O6/c1-9(19)23-13-7-3-5-11-15(13)17(21)12-6-4-8-14(24-10(2)20)16(12)18(11)22/h3-5,7-8,14,21-22H,6H2,1-2H3
InChIKeyNIFIDSHKADQUCS-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.89
Rot. Bonds2

About (5-acetyloxy-9,10-dihydroxy-1,4-dihydroanthracen-1-yl) acetate

(5-acetyloxy-9,10-dihydroxy-1,4-dihydroanthracen-1-yl) acetate (PubChem CID 91898332) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is (5-acetyloxy-9,10-dihydroxy-1,4-dihydroanthracen-1-yl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-9,10-dihydroxy-1,4-dihydroanthracen-1-yl) acetate
PubChem CID91898332
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name(5-acetyloxy-9,10-dihydroxy-1,4-dihydroanthracen-1-yl) acetate
SMILESCC(=O)Oc1cccc2c(O)c3c(c(O)c12)CC=CC3OC(C)=O
InChIInChI=1S/C18H16O6/c1-9(19)23-13-7-3-5-11-15(13)17(21)12-6-4-8-14(24-10(2)20)16(12)18(11)22/h3-5,7-8,14,21-22H,6H2,1-2H3
InChIKeyNIFIDSHKADQUCS-UHFFFAOYSA-N
XLogP2.89
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-9,10-dihydroxy-1,4-dihydroanthracen-1-yl) acetate?
The IUPAC name of (5-acetyloxy-9,10-dihydroxy-1,4-dihydroanthracen-1-yl) acetate (CID 91898332) is (5-acetyloxy-9,10-dihydroxy-1,4-dihydroanthracen-1-yl) acetate.
What is the SMILES notation for (5-acetyloxy-9,10-dihydroxy-1,4-dihydroanthracen-1-yl) acetate?
The canonical SMILES for (5-acetyloxy-9,10-dihydroxy-1,4-dihydroanthracen-1-yl) acetate is CC(=O)Oc1cccc2c(O)c3c(c(O)c12)CC=CC3OC(C)=O.
What is the InChIKey of (5-acetyloxy-9,10-dihydroxy-1,4-dihydroanthracen-1-yl) acetate?
The InChIKey is NIFIDSHKADQUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-9(19)23-13-7-3-5-11-15(13)17(21)12-6-4-8-14(24-10(2)20)16(12)18(11)22/h3-5,7-8,14,21-22H,6H2,1-2H3.
What are the key properties of (5-acetyloxy-9,10-dihydroxy-1,4-dihydroanthracen-1-yl) acetate?
(5-acetyloxy-9,10-dihydroxy-1,4-dihydroanthracen-1-yl) acetate has a molecular weight of 328.32 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-9,10-dihydroxy-1,4-dihydroanthracen-1-yl) acetate is sourced from PubChem (CID 91898332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).