(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(3-methylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid

C36H36O8 — CID 164626230

IUPAC(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(3-methylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
SMILESCOc1c(OCc2cccc(C)c2)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIInChI=1S/C36H36O8/c1-21(2)12-13-25-31-27(19-29(34(25)40-6)42-20-23-10-7-9-22(3)17-23)43-28-18-26-24(14-15-36(4,5)44-26)35(32(28)33(31)39)41-16-8-11-30(37)38/h7-12,14-15,17-19H,13,16,20H2,1-6H3,(H,37,38)/b11-8+
InChIKeyPNSYVZOJHPSKSK-DHZHZOJOSA-N
MW596.68 g/mol
LogP7.55
Rot. Bonds10

About (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(3-methylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid

(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(3-methylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid (PubChem CID 164626230) has the molecular formula C36H36O8 and a molecular weight of 596.68 g/mol. Its IUPAC name is (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(3-methylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(3-methylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
PubChem CID164626230
Molecular FormulaC36H36O8
Molecular Weight596.68 g/mol
Exact Mass596.24
IUPAC Name(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(3-methylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
SMILESCOc1c(OCc2cccc(C)c2)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIInChI=1S/C36H36O8/c1-21(2)12-13-25-31-27(19-29(34(25)40-6)42-20-23-10-7-9-22(3)17-23)43-28-18-26-24(14-15-36(4,5)44-26)35(32(28)33(31)39)41-16-8-11-30(37)38/h7-12,14-15,17-19H,13,16,20H2,1-6H3,(H,37,38)/b11-8+
InChIKeyPNSYVZOJHPSKSK-DHZHZOJOSA-N
XLogP7.55
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(3-methylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxo-9-propan-2-yloxypyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
CID 164627709
ethyl (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(4-methylsulfonylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoate
CID 162372084
4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybutanoic acid
CID 164622755
5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one
CID 155539572
3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 127035615
[6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate
CID 170857738
3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515802
5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
CID 45113120
N-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide
CID 172677385
[1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 170857733
3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515803
6-[2-(dimethylamino)ethoxy]-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 10050886

Frequently Asked Questions

What is the IUPAC name of (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(3-methylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid?
The IUPAC name of (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(3-methylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid (CID 164626230) is (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(3-methylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid.
What is the SMILES notation for (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(3-methylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid?
The canonical SMILES for (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(3-methylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid is COc1c(OCc2cccc(C)c2)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4.
What is the InChIKey of (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(3-methylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid?
The InChIKey is PNSYVZOJHPSKSK-DHZHZOJOSA-N. The full InChI is InChI=1S/C36H36O8/c1-21(2)12-13-25-31-27(19-29(34(25)40-6)42-20-23-10-7-9-22(3)17-23)43-28-18-26-24(14-15-36(4,5)44-26)35(32(28)33(31)39)41-16-8-11-30(37)38/h7-12,14-15,17-19H,13,16,20H2,1-6H3,(H,37,38)/b11-8+.
What are the key properties of (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(3-methylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid?
(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(3-methylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid has a molecular weight of 596.68 g/mol, XLogP of 7.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(3-methylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid is sourced from PubChem (CID 164626230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).