[(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate

C18H18O9 — CID 57380591

IUPAC[(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate
SMILESCOc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1O
InChIInChI=1S/C18H18O9/c1-6(19)27-17-15(23)11-12(16(24)18(17,2)25)13(21)8-4-7(26-3)5-9(20)10(8)14(11)22/h4-5,15-17,20,23-25H,1-3H3/t15-,16+,17+,18-/m0/s1
InChIKeyJDGCLPKEFXLDSC-MLHJIOFPSA-N
MW378.33 g/mol
LogP-0.51
Rot. Bonds2

About [(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate

[(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate (PubChem CID 57380591) has the molecular formula C18H18O9 and a molecular weight of 378.33 g/mol. Its IUPAC name is [(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate
PubChem CID57380591
Molecular FormulaC18H18O9
Molecular Weight378.33 g/mol
Exact Mass378.10
IUPAC Name[(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate
SMILESCOc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1O
InChIInChI=1S/C18H18O9/c1-6(19)27-17-15(23)11-12(16(24)18(17,2)25)13(21)8-4-7(26-3)5-9(20)10(8)14(11)22/h4-5,15-17,20,23-25H,1-3H3/t15-,16+,17+,18-/m0/s1
InChIKeyJDGCLPKEFXLDSC-MLHJIOFPSA-N
XLogP-0.51
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate?
The IUPAC name of [(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate (CID 57380591) is [(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate?
The canonical SMILES for [(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate is COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate?
The InChIKey is JDGCLPKEFXLDSC-MLHJIOFPSA-N. The full InChI is InChI=1S/C18H18O9/c1-6(19)27-17-15(23)11-12(16(24)18(17,2)25)13(21)8-4-7(26-3)5-9(20)10(8)14(11)22/h4-5,15-17,20,23-25H,1-3H3/t15-,16+,17+,18-/m0/s1.
What are the key properties of [(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate?
[(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate has a molecular weight of 378.33 g/mol, XLogP of -0.51, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate is sourced from PubChem (CID 57380591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).