methyl 1-methyl-3,4,6-triphenyl-6H-cyclopenta[c]furan-5-carboxylate

C28H22O3 — CID 102523923

IUPACmethyl 1-methyl-3,4,6-triphenyl-6H-cyclopenta[c]furan-5-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)c2c(-c3ccccc3)oc(C)c2C1c1ccccc1
InChIInChI=1S/C28H22O3/c1-18-22-23(19-12-6-3-7-13-19)26(28(29)30-2)24(20-14-8-4-9-15-20)25(22)27(31-18)21-16-10-5-11-17-21/h3-17,23H,1-2H3
InChIKeyWUGQITPXJQOOAH-UHFFFAOYSA-N
MW406.48 g/mol
LogP6.38
Rot. Bonds4

About methyl 1-methyl-3,4,6-triphenyl-6H-cyclopenta[c]furan-5-carboxylate

methyl 1-methyl-3,4,6-triphenyl-6H-cyclopenta[c]furan-5-carboxylate (PubChem CID 102523923) has the molecular formula C28H22O3 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl 1-methyl-3,4,6-triphenyl-6H-cyclopenta[c]furan-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3,4,6-triphenyl-6H-cyclopenta[c]furan-5-carboxylate
PubChem CID102523923
Molecular FormulaC28H22O3
Molecular Weight406.48 g/mol
Exact Mass406.16
IUPAC Namemethyl 1-methyl-3,4,6-triphenyl-6H-cyclopenta[c]furan-5-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)c2c(-c3ccccc3)oc(C)c2C1c1ccccc1
InChIInChI=1S/C28H22O3/c1-18-22-23(19-12-6-3-7-13-19)26(28(29)30-2)24(20-14-8-4-9-15-20)25(22)27(31-18)21-16-10-5-11-17-21/h3-17,23H,1-2H3
InChIKeyWUGQITPXJQOOAH-UHFFFAOYSA-N
XLogP6.38
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3,4,6-triphenyl-6H-cyclopenta[c]furan-5-carboxylate?
The IUPAC name of methyl 1-methyl-3,4,6-triphenyl-6H-cyclopenta[c]furan-5-carboxylate (CID 102523923) is methyl 1-methyl-3,4,6-triphenyl-6H-cyclopenta[c]furan-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-3,4,6-triphenyl-6H-cyclopenta[c]furan-5-carboxylate?
The canonical SMILES for methyl 1-methyl-3,4,6-triphenyl-6H-cyclopenta[c]furan-5-carboxylate is COC(=O)C1=C(c2ccccc2)c2c(-c3ccccc3)oc(C)c2C1c1ccccc1.
What is the InChIKey of methyl 1-methyl-3,4,6-triphenyl-6H-cyclopenta[c]furan-5-carboxylate?
The InChIKey is WUGQITPXJQOOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O3/c1-18-22-23(19-12-6-3-7-13-19)26(28(29)30-2)24(20-14-8-4-9-15-20)25(22)27(31-18)21-16-10-5-11-17-21/h3-17,23H,1-2H3.
What are the key properties of methyl 1-methyl-3,4,6-triphenyl-6H-cyclopenta[c]furan-5-carboxylate?
methyl 1-methyl-3,4,6-triphenyl-6H-cyclopenta[c]furan-5-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3,4,6-triphenyl-6H-cyclopenta[c]furan-5-carboxylate is sourced from PubChem (CID 102523923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).