[(2S)-1-(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl] acetate

C20H18O7 — CID 170990389

IUPAC[(2S)-1-(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl] acetate
SMILESCOc1cc(O)cc2c1C(=O)c1c(O)cc(C[C@H](C)OC(C)=O)cc1C2=O
InChIInChI=1S/C20H18O7/c1-9(27-10(2)21)4-11-5-13-17(15(23)6-11)20(25)18-14(19(13)24)7-12(22)8-16(18)26-3/h5-9,22-23H,4H2,1-3H3/t9-/m0/s1
InChIKeyNLRYWTJBYCUIOK-VIFPVBQESA-N
MW370.36 g/mol
LogP2.38
Rot. Bonds4

About [(2S)-1-(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl] acetate

[(2S)-1-(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl] acetate (PubChem CID 170990389) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is [(2S)-1-(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl] acetate
PubChem CID170990389
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name[(2S)-1-(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl] acetate
SMILESCOc1cc(O)cc2c1C(=O)c1c(O)cc(C[C@H](C)OC(C)=O)cc1C2=O
InChIInChI=1S/C20H18O7/c1-9(27-10(2)21)4-11-5-13-17(15(23)6-11)20(25)18-14(19(13)24)7-12(22)8-16(18)26-3/h5-9,22-23H,4H2,1-3H3/t9-/m0/s1
InChIKeyNLRYWTJBYCUIOK-VIFPVBQESA-N
XLogP2.38
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [(2S)-1-(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl] acetate?
The IUPAC name of [(2S)-1-(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl] acetate (CID 170990389) is [(2S)-1-(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl] acetate?
The canonical SMILES for [(2S)-1-(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl] acetate is COc1cc(O)cc2c1C(=O)c1c(O)cc(C[C@H](C)OC(C)=O)cc1C2=O.
What is the InChIKey of [(2S)-1-(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl] acetate?
The InChIKey is NLRYWTJBYCUIOK-VIFPVBQESA-N. The full InChI is InChI=1S/C20H18O7/c1-9(27-10(2)21)4-11-5-13-17(15(23)6-11)20(25)18-14(19(13)24)7-12(22)8-16(18)26-3/h5-9,22-23H,4H2,1-3H3/t9-/m0/s1.
What are the key properties of [(2S)-1-(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl] acetate?
[(2S)-1-(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl] acetate has a molecular weight of 370.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl] acetate is sourced from PubChem (CID 170990389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).