(1R,2R)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde

C20H18O5 — CID 22297202

IUPAC(1R,2R)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde
SMILESCC(=O)CC[C@@H]1C=CC2=C(C(=O)c3cc(O)ccc3C2=O)[C@]1(C)C=O
InChIInChI=1S/C20H18O5/c1-11(22)3-4-12-5-7-15-17(20(12,2)10-21)19(25)16-9-13(23)6-8-14(16)18(15)24/h5-10,12,23H,3-4H2,1-2H3/t12-,20-/m1/s1
InChIKeyDLOKNSHPNFRFJA-MPBGBICISA-N
MW338.36 g/mol
LogP2.83
Rot. Bonds4

About (1R,2R)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde

(1R,2R)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde (PubChem CID 22297202) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (1R,2R)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2R)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde
PubChem CID22297202
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(1R,2R)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde
SMILESCC(=O)CC[C@@H]1C=CC2=C(C(=O)c3cc(O)ccc3C2=O)[C@]1(C)C=O
InChIInChI=1S/C20H18O5/c1-11(22)3-4-12-5-7-15-17(20(12,2)10-21)19(25)16-9-13(23)6-8-14(16)18(15)24/h5-10,12,23H,3-4H2,1-2H3/t12-,20-/m1/s1
InChIKeyDLOKNSHPNFRFJA-MPBGBICISA-N
XLogP2.83
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde?
The IUPAC name of (1R,2R)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde (CID 22297202) is (1R,2R)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde.
What is the SMILES notation for (1R,2R)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde?
The canonical SMILES for (1R,2R)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde is CC(=O)CC[C@@H]1C=CC2=C(C(=O)c3cc(O)ccc3C2=O)[C@]1(C)C=O.
What is the InChIKey of (1R,2R)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde?
The InChIKey is DLOKNSHPNFRFJA-MPBGBICISA-N. The full InChI is InChI=1S/C20H18O5/c1-11(22)3-4-12-5-7-15-17(20(12,2)10-21)19(25)16-9-13(23)6-8-14(16)18(15)24/h5-10,12,23H,3-4H2,1-2H3/t12-,20-/m1/s1.
What are the key properties of (1R,2R)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde?
(1R,2R)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde has a molecular weight of 338.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde is sourced from PubChem (CID 22297202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).