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

C35H35FO8 — CID 164622755

IUPAC4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybutanoic acid
SMILESCOc1c(OCc2ccc(F)cc2)cc2oc3cc4c(c(OCCCC(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIInChI=1S/C35H35FO8/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/h8-12,14-15,17-18H,6-7,13,16,19H2,1-5H3,(H,37,38)
InChIKeyXESGVNRXVFMDQD-UHFFFAOYSA-N
MW602.66 g/mol
LogP7.61
Rot. Bonds11

About 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

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 (PubChem CID 164622755) has the molecular formula C35H35FO8 and a molecular weight of 602.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybutanoic acid
PubChem CID164622755
Molecular FormulaC35H35FO8
Molecular Weight602.66 g/mol
Exact Mass602.23
IUPAC Name4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybutanoic acid
SMILESCOc1c(OCc2ccc(F)cc2)cc2oc3cc4c(c(OCCCC(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIInChI=1S/C35H35FO8/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/h8-12,14-15,17-18H,6-7,13,16,19H2,1-5H3,(H,37,38)
InChIKeyXESGVNRXVFMDQD-UHFFFAOYSA-N
XLogP7.61
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
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
3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515803
3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515858
methyl (2R)-3-hydroxy-2-[4-[1-hydroxy-6-[4-[[(2S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]butanoate
CID 137389705
3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515802
1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one
CID 71515904
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
[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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(OCc2ccc(F)cc2)cc2oc3cc4c(c(OCCCC(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4.
What is the InChIKey of 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?
The InChIKey is XESGVNRXVFMDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FO8/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/h8-12,14-15,17-18H,6-7,13,16,19H2,1-5H3,(H,37,38).
What are the key properties of 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?
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 has a molecular weight of 602.66 g/mol, XLogP of 7.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164622755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).