1-[6-[5-(1-acetyloxyethyl)-1,6,9,10-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate

C38H38O14 — CID 163053529

IUPAC1-[6-[5-(1-acetyloxyethyl)-1,6,9,10-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate
SMILESCC(=O)OC(C)C1c2c(c(O)c3c(O)c(-c4ccc5c(O)c6c(c(O)c5c4O)C(=O)CC(C)(O)C6C(C)OC(C)=O)ccc3c2O)C(=O)CC1(C)O
InChIInChI=1S/C38H38O14/c1-13(51-15(3)39)29-27-25(21(41)11-37(29,5)49)35(47)23-19(33(27)45)9-7-17(31(23)43)18-8-10-20-24(32(18)44)36(48)26-22(42)12-38(6,50)30(28(26)34(20)46)14(2)52-16(4)40/h7-10,13-14,29-30,43-50H,11-12H2,1-6H3
InChIKeyWYUZVSRJMTXQPB-UHFFFAOYSA-N
MW718.71 g/mol
LogP4.64
Rot. Bonds5

About 1-[6-[5-(1-acetyloxyethyl)-1,6,9,10-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate

1-[6-[5-(1-acetyloxyethyl)-1,6,9,10-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate (PubChem CID 163053529) has the molecular formula C38H38O14 and a molecular weight of 718.71 g/mol. Its IUPAC name is 1-[6-[5-(1-acetyloxyethyl)-1,6,9,10-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate.

Molecular Properties

Compound Name1-[6-[5-(1-acetyloxyethyl)-1,6,9,10-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate
PubChem CID163053529
Molecular FormulaC38H38O14
Molecular Weight718.71 g/mol
Exact Mass718.23
IUPAC Name1-[6-[5-(1-acetyloxyethyl)-1,6,9,10-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate
SMILESCC(=O)OC(C)C1c2c(c(O)c3c(O)c(-c4ccc5c(O)c6c(c(O)c5c4O)C(=O)CC(C)(O)C6C(C)OC(C)=O)ccc3c2O)C(=O)CC1(C)O
InChIInChI=1S/C38H38O14/c1-13(51-15(3)39)29-27-25(21(41)11-37(29,5)49)35(47)23-19(33(27)45)9-7-17(31(23)43)18-8-10-20-24(32(18)44)36(48)26-22(42)12-38(6,50)30(28(26)34(20)46)14(2)52-16(4)40/h7-10,13-14,29-30,43-50H,11-12H2,1-6H3
InChIKeyWYUZVSRJMTXQPB-UHFFFAOYSA-N
XLogP4.64
TPSA248.58 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.71
LogP ≤ 54.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[6-[5-(1-acetyloxyethyl)-1,6,9,10-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(1-acetyloxyethyl)-1,6,9,10-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate?
The IUPAC name of 1-[6-[5-(1-acetyloxyethyl)-1,6,9,10-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate (CID 163053529) is 1-[6-[5-(1-acetyloxyethyl)-1,6,9,10-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate.
What is the SMILES notation for 1-[6-[5-(1-acetyloxyethyl)-1,6,9,10-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate?
The canonical SMILES for 1-[6-[5-(1-acetyloxyethyl)-1,6,9,10-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate is CC(=O)OC(C)C1c2c(c(O)c3c(O)c(-c4ccc5c(O)c6c(c(O)c5c4O)C(=O)CC(C)(O)C6C(C)OC(C)=O)ccc3c2O)C(=O)CC1(C)O.
What is the InChIKey of 1-[6-[5-(1-acetyloxyethyl)-1,6,9,10-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate?
The InChIKey is WYUZVSRJMTXQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O14/c1-13(51-15(3)39)29-27-25(21(41)11-37(29,5)49)35(47)23-19(33(27)45)9-7-17(31(23)43)18-8-10-20-24(32(18)44)36(48)26-22(42)12-38(6,50)30(28(26)34(20)46)14(2)52-16(4)40/h7-10,13-14,29-30,43-50H,11-12H2,1-6H3.
What are the key properties of 1-[6-[5-(1-acetyloxyethyl)-1,6,9,10-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate?
1-[6-[5-(1-acetyloxyethyl)-1,6,9,10-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate has a molecular weight of 718.71 g/mol, XLogP of 4.64, 5 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-(1-acetyloxyethyl)-1,6,9,10-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate is sourced from PubChem (CID 163053529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).