(Z)-3-[(1S,2S)-2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-3-methoxyprop-2-enoic acid

C20H20O7 — CID 163191416

IUPAC(Z)-3-[(1S,2S)-2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-3-methoxyprop-2-enoic acid
SMILESCO/C(=C\C(=O)O)[C@H]1c2cc3cccc(OC)c3c(O)c2C(=O)C[C@]1(C)O
InChIInChI=1S/C20H20O7/c1-20(25)9-12(21)17-11(18(20)14(27-3)8-15(22)23)7-10-5-4-6-13(26-2)16(10)19(17)24/h4-8,18,24-25H,9H2,1-3H3,(H,22,23)/b14-8-/t18-,20+/m1/s1
InChIKeyXLWNJIRNWLVIGU-YVBICIIGSA-N
MW372.37 g/mol
LogP2.59
Rot. Bonds4

About (Z)-3-[(1S,2S)-2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-3-methoxyprop-2-enoic acid

(Z)-3-[(1S,2S)-2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-3-methoxyprop-2-enoic acid (PubChem CID 163191416) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is (Z)-3-[(1S,2S)-2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(1S,2S)-2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-3-methoxyprop-2-enoic acid
PubChem CID163191416
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name(Z)-3-[(1S,2S)-2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-3-methoxyprop-2-enoic acid
SMILESCO/C(=C\C(=O)O)[C@H]1c2cc3cccc(OC)c3c(O)c2C(=O)C[C@]1(C)O
InChIInChI=1S/C20H20O7/c1-20(25)9-12(21)17-11(18(20)14(27-3)8-15(22)23)7-10-5-4-6-13(26-2)16(10)19(17)24/h4-8,18,24-25H,9H2,1-3H3,(H,22,23)/b14-8-/t18-,20+/m1/s1
InChIKeyXLWNJIRNWLVIGU-YVBICIIGSA-N
XLogP2.59
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.59
H-Bond Donors ≤ 53
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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Related Compounds

(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
3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one
CID 102147506
1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate
CID 163114187
(3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
CID 155859116
(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoic acid
CID 97301486
3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid
CID 4076414
(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 170455552
[3-(5,7-dimethoxy-8-oxo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-methoxynaphthalen-1-yl] acetate
CID 102374321
(5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1041917
8-methoxy-1-methylnaphthalene-2-carboxylic acid
CID 115057552
(3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one
CID 163005174
4-hydroxy-2-(3-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224804

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(1S,2S)-2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-3-methoxyprop-2-enoic acid?
The IUPAC name of (Z)-3-[(1S,2S)-2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-3-methoxyprop-2-enoic acid (CID 163191416) is (Z)-3-[(1S,2S)-2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[(1S,2S)-2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for (Z)-3-[(1S,2S)-2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-3-methoxyprop-2-enoic acid is CO/C(=C\C(=O)O)[C@H]1c2cc3cccc(OC)c3c(O)c2C(=O)C[C@]1(C)O.
What is the InChIKey of (Z)-3-[(1S,2S)-2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-3-methoxyprop-2-enoic acid?
The InChIKey is XLWNJIRNWLVIGU-YVBICIIGSA-N. The full InChI is InChI=1S/C20H20O7/c1-20(25)9-12(21)17-11(18(20)14(27-3)8-15(22)23)7-10-5-4-6-13(26-2)16(10)19(17)24/h4-8,18,24-25H,9H2,1-3H3,(H,22,23)/b14-8-/t18-,20+/m1/s1.
What are the key properties of (Z)-3-[(1S,2S)-2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-3-methoxyprop-2-enoic acid?
(Z)-3-[(1S,2S)-2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-3-methoxyprop-2-enoic acid has a molecular weight of 372.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(1S,2S)-2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 163191416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).