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

C37H37FO8 — CID 162372090

IUPACethyl (E)-4-[9-[(3-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoate
SMILESCCOC(=O)/C=C/COc1c2c(cc3oc4cc(OCc5cccc(F)c5)c(OC)c(CC=C(C)C)c4c(=O)c13)OC(C)(C)C=C2
InChIInChI=1S/C37H37FO8/c1-7-42-31(39)12-9-17-43-36-25-15-16-37(4,5)46-27(25)19-29-33(36)34(40)32-26(14-13-22(2)3)35(41-6)30(20-28(32)45-29)44-21-23-10-8-11-24(38)18-23/h8-13,15-16,18-20H,7,14,17,21H2,1-6H3/b12-9+
InChIKeyXLZQXYHUGKYXDI-FMIVXFBMSA-N
MW628.69 g/mol
LogP7.86
Rot. Bonds11

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

ethyl (E)-4-[9-[(3-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoate (PubChem CID 162372090) has the molecular formula C37H37FO8 and a molecular weight of 628.69 g/mol. Its IUPAC name is ethyl (E)-4-[9-[(3-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[9-[(3-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoate
PubChem CID162372090
Molecular FormulaC37H37FO8
Molecular Weight628.69 g/mol
Exact Mass628.25
IUPAC Nameethyl (E)-4-[9-[(3-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoate
SMILESCCOC(=O)/C=C/COc1c2c(cc3oc4cc(OCc5cccc(F)c5)c(OC)c(CC=C(C)C)c4c(=O)c13)OC(C)(C)C=C2
InChIInChI=1S/C37H37FO8/c1-7-42-31(39)12-9-17-43-36-25-15-16-37(4,5)46-27(25)19-29-33(36)34(40)32-26(14-13-22(2)3)35(41-6)30(20-28(32)45-29)44-21-23-10-8-11-24(38)18-23/h8-13,15-16,18-20H,7,14,17,21H2,1-6H3/b12-9+
InChIKeyXLZQXYHUGKYXDI-FMIVXFBMSA-N
XLogP7.86
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[9-[(3-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoate?
The IUPAC name of ethyl (E)-4-[9-[(3-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoate (CID 162372090) is ethyl (E)-4-[9-[(3-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[9-[(3-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoate?
The canonical SMILES for ethyl (E)-4-[9-[(3-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoate is CCOC(=O)/C=C/COc1c2c(cc3oc4cc(OCc5cccc(F)c5)c(OC)c(CC=C(C)C)c4c(=O)c13)OC(C)(C)C=C2.
What is the InChIKey of ethyl (E)-4-[9-[(3-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoate?
The InChIKey is XLZQXYHUGKYXDI-FMIVXFBMSA-N. The full InChI is InChI=1S/C37H37FO8/c1-7-42-31(39)12-9-17-43-36-25-15-16-37(4,5)46-27(25)19-29-33(36)34(40)32-26(14-13-22(2)3)35(41-6)30(20-28(32)45-29)44-21-23-10-8-11-24(38)18-23/h8-13,15-16,18-20H,7,14,17,21H2,1-6H3/b12-9+.
What are the key properties of ethyl (E)-4-[9-[(3-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoate?
ethyl (E)-4-[9-[(3-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoate has a molecular weight of 628.69 g/mol, XLogP of 7.86, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[9-[(3-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoate is sourced from PubChem (CID 162372090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).