(Z)-3-methoxy-3-(2,5,10-trihydroxy-2-(113C)methyl-4-oxo-1,3-dihydroanthracen-1-yl)(1,2,3-13C3)prop-2-enoic acid

C19H18O7 — CID 10045040

IUPAC(Z)-3-methoxy-3-(2,5,10-trihydroxy-2-(113C)methyl-4-oxo-1,3-dihydroanthracen-1-yl)(1,2,3-13C3)prop-2-enoic acid
SMILESCO/[13C](=[13CH]\[13C](=O)O)[13CH]1[13c]2[13cH][13c]3[13cH][13cH][13cH][13c](O)[13c]3[13c](O)[13c]2[13C](=O)[13CH2][13C]1([13CH3])O
InChIInChI=1S/C19H18O7/c1-19(25)8-12(21)16-10(17(19)13(26-2)7-14(22)23)6-9-4-3-5-11(20)15(9)18(16)24/h3-7,17,20,24-25H,8H2,1-2H3,(H,22,23)/b13-7-/i1+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1,19+1
InChIKeyOBCPKCVHPDMGIX-HGHFDXKYSA-N
MW376.21 g/mol
LogP2.29
Rot. Bonds3

About (Z)-3-methoxy-3-(2,5,10-trihydroxy-2-(113C)methyl-4-oxo-1,3-dihydroanthracen-1-yl)(1,2,3-13C3)prop-2-enoic acid

(Z)-3-methoxy-3-(2,5,10-trihydroxy-2-(113C)methyl-4-oxo-1,3-dihydroanthracen-1-yl)(1,2,3-13C3)prop-2-enoic acid (PubChem CID 10045040) has the molecular formula C19H18O7 and a molecular weight of 376.21 g/mol. Its IUPAC name is (Z)-3-methoxy-3-(2,5,10-trihydroxy-2-(113C)methyl-4-oxo-1,3-dihydroanthracen-1-yl)(1,2,3-13C3)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methoxy-3-(2,5,10-trihydroxy-2-(113C)methyl-4-oxo-1,3-dihydroanthracen-1-yl)(1,2,3-13C3)prop-2-enoic acid
PubChem CID10045040
Molecular FormulaC19H18O7
Molecular Weight376.21 g/mol
Exact Mass376.17
IUPAC Name(Z)-3-methoxy-3-(2,5,10-trihydroxy-2-(113C)methyl-4-oxo-1,3-dihydroanthracen-1-yl)(1,2,3-13C3)prop-2-enoic acid
SMILESCO/[13C](=[13CH]\[13C](=O)O)[13CH]1[13c]2[13cH][13c]3[13cH][13cH][13cH][13c](O)[13c]3[13c](O)[13c]2[13C](=O)[13CH2][13C]1([13CH3])O
InChIInChI=1S/C19H18O7/c1-19(25)8-12(21)16-10(17(19)13(26-2)7-14(22)23)6-9-4-3-5-11(20)15(9)18(16)24/h3-7,17,20,24-25H,8H2,1-2H3,(H,22,23)/b13-7-/i1+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1,19+1
InChIKeyOBCPKCVHPDMGIX-HGHFDXKYSA-N
XLogP2.29
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methoxy-3-(2,5,10-trihydroxy-2-(113C)methyl-4-oxo-1,3-dihydroanthracen-1-yl)(1,2,3-13C3)prop-2-enoic acid?
The IUPAC name of (Z)-3-methoxy-3-(2,5,10-trihydroxy-2-(113C)methyl-4-oxo-1,3-dihydroanthracen-1-yl)(1,2,3-13C3)prop-2-enoic acid (CID 10045040) is (Z)-3-methoxy-3-(2,5,10-trihydroxy-2-(113C)methyl-4-oxo-1,3-dihydroanthracen-1-yl)(1,2,3-13C3)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-methoxy-3-(2,5,10-trihydroxy-2-(113C)methyl-4-oxo-1,3-dihydroanthracen-1-yl)(1,2,3-13C3)prop-2-enoic acid?
The canonical SMILES for (Z)-3-methoxy-3-(2,5,10-trihydroxy-2-(113C)methyl-4-oxo-1,3-dihydroanthracen-1-yl)(1,2,3-13C3)prop-2-enoic acid is CO/[13C](=[13CH]\[13C](=O)O)[13CH]1[13c]2[13cH][13c]3[13cH][13cH][13cH][13c](O)[13c]3[13c](O)[13c]2[13C](=O)[13CH2][13C]1([13CH3])O.
What is the InChIKey of (Z)-3-methoxy-3-(2,5,10-trihydroxy-2-(113C)methyl-4-oxo-1,3-dihydroanthracen-1-yl)(1,2,3-13C3)prop-2-enoic acid?
The InChIKey is OBCPKCVHPDMGIX-HGHFDXKYSA-N. The full InChI is InChI=1S/C19H18O7/c1-19(25)8-12(21)16-10(17(19)13(26-2)7-14(22)23)6-9-4-3-5-11(20)15(9)18(16)24/h3-7,17,20,24-25H,8H2,1-2H3,(H,22,23)/b13-7-/i1+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1,19+1.
What are the key properties of (Z)-3-methoxy-3-(2,5,10-trihydroxy-2-(113C)methyl-4-oxo-1,3-dihydroanthracen-1-yl)(1,2,3-13C3)prop-2-enoic acid?
(Z)-3-methoxy-3-(2,5,10-trihydroxy-2-(113C)methyl-4-oxo-1,3-dihydroanthracen-1-yl)(1,2,3-13C3)prop-2-enoic acid has a molecular weight of 376.21 g/mol, XLogP of 2.29, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methoxy-3-(2,5,10-trihydroxy-2-(113C)methyl-4-oxo-1,3-dihydroanthracen-1-yl)(1,2,3-13C3)prop-2-enoic acid is sourced from PubChem (CID 10045040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).