(E,2R)-4-[[(6R)-1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl]oxy]-2-methylbut-3-enoic acid

C21H20O7 — CID 162862590

IUPAC(E,2R)-4-[[(6R)-1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl]oxy]-2-methylbut-3-enoic acid
SMILESCO[C@@H]1Oc2cc(C)cc(O)c2C(=O)c2cccc(O/C=C/[C@@H](C)C(=O)O)c21
InChIInChI=1S/C21H20O7/c1-11-9-14(22)18-16(10-11)28-21(26-3)17-13(19(18)23)5-4-6-15(17)27-8-7-12(2)20(24)25/h4-10,12,21-22H,1-3H3,(H,24,25)/b8-7+/t12-,21-/m1/s1
InChIKeyWDRGDZSPYQAYRY-UAHAWSEBSA-N
MW384.38 g/mol
LogP3.58
Rot. Bonds5

About (E,2R)-4-[[(6R)-1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl]oxy]-2-methylbut-3-enoic acid

(E,2R)-4-[[(6R)-1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl]oxy]-2-methylbut-3-enoic acid (PubChem CID 162862590) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is (E,2R)-4-[[(6R)-1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl]oxy]-2-methylbut-3-enoic acid.

Molecular Properties

Compound Name(E,2R)-4-[[(6R)-1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl]oxy]-2-methylbut-3-enoic acid
PubChem CID162862590
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name(E,2R)-4-[[(6R)-1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl]oxy]-2-methylbut-3-enoic acid
SMILESCO[C@@H]1Oc2cc(C)cc(O)c2C(=O)c2cccc(O/C=C/[C@@H](C)C(=O)O)c21
InChIInChI=1S/C21H20O7/c1-11-9-14(22)18-16(10-11)28-21(26-3)17-13(19(18)23)5-4-6-15(17)27-8-7-12(2)20(24)25/h4-10,12,21-22H,1-3H3,(H,24,25)/b8-7+/t12-,21-/m1/s1
InChIKeyWDRGDZSPYQAYRY-UAHAWSEBSA-N
XLogP3.58
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,2R)-4-[[(6R)-1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl]oxy]-2-methylbut-3-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(E,3R)-3-carboxybut-1-enoxy]-6-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)benzoic acid
CID 102499750
(6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one
CID 132850854
(3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one
CID 162869427
(3S)-5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 163065491
1-hydroxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 162983361
(3S,6R)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-3-propan-2-yl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
CID 139584482
2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane
CID 70538412
(3R)-11-hydroxy-9-methyl-3-(2-methylbutyl)-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
CID 163111894
3-oxo-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid
CID 26391853
(2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid
CID 166624717
2-(4-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 117200227
1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079

Frequently Asked Questions

What is the IUPAC name of (E,2R)-4-[[(6R)-1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl]oxy]-2-methylbut-3-enoic acid?
The IUPAC name of (E,2R)-4-[[(6R)-1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl]oxy]-2-methylbut-3-enoic acid (CID 162862590) is (E,2R)-4-[[(6R)-1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl]oxy]-2-methylbut-3-enoic acid.
What is the SMILES notation for (E,2R)-4-[[(6R)-1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl]oxy]-2-methylbut-3-enoic acid?
The canonical SMILES for (E,2R)-4-[[(6R)-1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl]oxy]-2-methylbut-3-enoic acid is CO[C@@H]1Oc2cc(C)cc(O)c2C(=O)c2cccc(O/C=C/[C@@H](C)C(=O)O)c21.
What is the InChIKey of (E,2R)-4-[[(6R)-1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl]oxy]-2-methylbut-3-enoic acid?
The InChIKey is WDRGDZSPYQAYRY-UAHAWSEBSA-N. The full InChI is InChI=1S/C21H20O7/c1-11-9-14(22)18-16(10-11)28-21(26-3)17-13(19(18)23)5-4-6-15(17)27-8-7-12(2)20(24)25/h4-10,12,21-22H,1-3H3,(H,24,25)/b8-7+/t12-,21-/m1/s1.
What are the key properties of (E,2R)-4-[[(6R)-1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl]oxy]-2-methylbut-3-enoic acid?
(E,2R)-4-[[(6R)-1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl]oxy]-2-methylbut-3-enoic acid has a molecular weight of 384.38 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-4-[[(6R)-1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl]oxy]-2-methylbut-3-enoic acid is sourced from PubChem (CID 162862590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).