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

C35H33FO8 — CID 156619937

IUPAC(E)-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
SMILESCOc1c(OCc2ccc(F)cc2)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIInChI=1S/C35H33FO8/c1-20(2)8-13-24-30-26(18-28(33(24)40-5)42-19-21-9-11-22(36)12-10-21)43-27-17-25-23(14-15-35(3,4)44-25)34(31(27)32(30)39)41-16-6-7-29(37)38/h6-12,14-15,17-18H,13,16,19H2,1-5H3,(H,37,38)/b7-6+
InChIKeyOVSHRJGAYOZGQR-VOTSOKGWSA-N
MW600.64 g/mol
LogP7.39
Rot. Bonds10

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

(E)-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid (PubChem CID 156619937) has the molecular formula C35H33FO8 and a molecular weight of 600.64 g/mol. Its IUPAC name is (E)-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
PubChem CID156619937
Molecular FormulaC35H33FO8
Molecular Weight600.64 g/mol
Exact Mass600.22
IUPAC Name(E)-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
SMILESCOc1c(OCc2ccc(F)cc2)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIInChI=1S/C35H33FO8/c1-20(2)8-13-24-30-26(18-28(33(24)40-5)42-19-21-9-11-22(36)12-10-21)43-27-17-25-23(14-15-35(3,4)44-25)34(31(27)32(30)39)41-16-6-7-29(37)38/h6-12,14-15,17-18H,13,16,19H2,1-5H3,(H,37,38)/b7-6+
InChIKeyOVSHRJGAYOZGQR-VOTSOKGWSA-N
XLogP7.39
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 57.39
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid?
The IUPAC name of (E)-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid (CID 156619937) is (E)-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid.
What is the SMILES notation for (E)-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid?
The canonical SMILES for (E)-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid is COc1c(OCc2ccc(F)cc2)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-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid?
The InChIKey is OVSHRJGAYOZGQR-VOTSOKGWSA-N. The full InChI is InChI=1S/C35H33FO8/c1-20(2)8-13-24-30-26(18-28(33(24)40-5)42-19-21-9-11-22(36)12-10-21)43-27-17-25-23(14-15-35(3,4)44-25)34(31(27)32(30)39)41-16-6-7-29(37)38/h6-12,14-15,17-18H,13,16,19H2,1-5H3,(H,37,38)/b7-6+.
What are the key properties of (E)-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid?
(E)-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid has a molecular weight of 600.64 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid is sourced from PubChem (CID 156619937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).