[(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate

C18H18O9 — CID 59052028

IUPAC[(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate
SMILESCOC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)[C@H](OC(C)=O)[C@H]3O
InChIInChI=1S/C18H18O9/c1-6(19)27-17-16(24)10-7(5-18(17,2)25)13(21)12-11(15(10)23)8(20)4-9(26-3)14(12)22/h4,16-17,21,23-25H,5H2,1-3H3/t16-,17+,18-/m0/s1
InChIKeyDVJQEKCWICUQJN-KSZLIROESA-N
MW378.33 g/mol
LogP0.28
Rot. Bonds2

About [(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate

[(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate (PubChem CID 59052028) has the molecular formula C18H18O9 and a molecular weight of 378.33 g/mol. Its IUPAC name is [(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate
PubChem CID59052028
Molecular FormulaC18H18O9
Molecular Weight378.33 g/mol
Exact Mass378.10
IUPAC Name[(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate
SMILESCOC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)[C@H](OC(C)=O)[C@H]3O
InChIInChI=1S/C18H18O9/c1-6(19)27-17-16(24)10-7(5-18(17,2)25)13(21)12-11(15(10)23)8(20)4-9(26-3)14(12)22/h4,16-17,21,23-25H,5H2,1-3H3/t16-,17+,18-/m0/s1
InChIKeyDVJQEKCWICUQJN-KSZLIROESA-N
XLogP0.28
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 ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate?
The IUPAC name of [(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate (CID 59052028) is [(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate.
What is the SMILES notation for [(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate?
The canonical SMILES for [(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate is COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)[C@H](OC(C)=O)[C@H]3O.
What is the InChIKey of [(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate?
The InChIKey is DVJQEKCWICUQJN-KSZLIROESA-N. The full InChI is InChI=1S/C18H18O9/c1-6(19)27-17-16(24)10-7(5-18(17,2)25)13(21)12-11(15(10)23)8(20)4-9(26-3)14(12)22/h4,16-17,21,23-25H,5H2,1-3H3/t16-,17+,18-/m0/s1.
What are the key properties of [(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate?
[(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate has a molecular weight of 378.33 g/mol, XLogP of 0.28, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate is sourced from PubChem (CID 59052028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).