5-chloro-4-[(4-ethylphenyl)methyl]-2-methyl-8,15,21-trioxatricyclo[15.3.1.02,7]henicosa-4,6-dien-19-ol

C28H39ClO4 — CID 123180878

IUPAC5-chloro-4-[(4-ethylphenyl)methyl]-2-methyl-8,15,21-trioxatricyclo[15.3.1.02,7]henicosa-4,6-dien-19-ol
SMILESCCc1ccc(CC2=C(Cl)C=C3OCCCCCCOCC4CC(O)CC(O4)C3(C)C2)cc1
InChIInChI=1S/C28H39ClO4/c1-3-20-8-10-21(11-9-20)14-22-18-28(2)26(17-25(22)29)32-13-7-5-4-6-12-31-19-24-15-23(30)16-27(28)33-24/h8-11,17,23-24,27,30H,3-7,12-16,18-19H2,1-2H3
InChIKeyWBKFOMRVYSXCPR-UHFFFAOYSA-N
MW475.07 g/mol
LogP6.09
Rot. Bonds3

About 5-chloro-4-[(4-ethylphenyl)methyl]-2-methyl-8,15,21-trioxatricyclo[15.3.1.02,7]henicosa-4,6-dien-19-ol

5-chloro-4-[(4-ethylphenyl)methyl]-2-methyl-8,15,21-trioxatricyclo[15.3.1.02,7]henicosa-4,6-dien-19-ol (PubChem CID 123180878) has the molecular formula C28H39ClO4 and a molecular weight of 475.07 g/mol. Its IUPAC name is 5-chloro-4-[(4-ethylphenyl)methyl]-2-methyl-8,15,21-trioxatricyclo[15.3.1.02,7]henicosa-4,6-dien-19-ol.

Molecular Properties

Compound Name5-chloro-4-[(4-ethylphenyl)methyl]-2-methyl-8,15,21-trioxatricyclo[15.3.1.02,7]henicosa-4,6-dien-19-ol
PubChem CID123180878
Molecular FormulaC28H39ClO4
Molecular Weight475.07 g/mol
Exact Mass474.25
IUPAC Name5-chloro-4-[(4-ethylphenyl)methyl]-2-methyl-8,15,21-trioxatricyclo[15.3.1.02,7]henicosa-4,6-dien-19-ol
SMILESCCc1ccc(CC2=C(Cl)C=C3OCCCCCCOCC4CC(O)CC(O4)C3(C)C2)cc1
InChIInChI=1S/C28H39ClO4/c1-3-20-8-10-21(11-9-20)14-22-18-28(2)26(17-25(22)29)32-13-7-5-4-6-12-31-19-24-15-23(30)16-27(28)33-24/h8-11,17,23-24,27,30H,3-7,12-16,18-19H2,1-2H3
InChIKeyWBKFOMRVYSXCPR-UHFFFAOYSA-N
XLogP6.09
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.07
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4-ethylphenyl)methyl]-2-methyl-8,15,21-trioxatricyclo[15.3.1.02,7]henicosa-4,6-dien-19-ol?
The IUPAC name of 5-chloro-4-[(4-ethylphenyl)methyl]-2-methyl-8,15,21-trioxatricyclo[15.3.1.02,7]henicosa-4,6-dien-19-ol (CID 123180878) is 5-chloro-4-[(4-ethylphenyl)methyl]-2-methyl-8,15,21-trioxatricyclo[15.3.1.02,7]henicosa-4,6-dien-19-ol.
What is the SMILES notation for 5-chloro-4-[(4-ethylphenyl)methyl]-2-methyl-8,15,21-trioxatricyclo[15.3.1.02,7]henicosa-4,6-dien-19-ol?
The canonical SMILES for 5-chloro-4-[(4-ethylphenyl)methyl]-2-methyl-8,15,21-trioxatricyclo[15.3.1.02,7]henicosa-4,6-dien-19-ol is CCc1ccc(CC2=C(Cl)C=C3OCCCCCCOCC4CC(O)CC(O4)C3(C)C2)cc1.
What is the InChIKey of 5-chloro-4-[(4-ethylphenyl)methyl]-2-methyl-8,15,21-trioxatricyclo[15.3.1.02,7]henicosa-4,6-dien-19-ol?
The InChIKey is WBKFOMRVYSXCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClO4/c1-3-20-8-10-21(11-9-20)14-22-18-28(2)26(17-25(22)29)32-13-7-5-4-6-12-31-19-24-15-23(30)16-27(28)33-24/h8-11,17,23-24,27,30H,3-7,12-16,18-19H2,1-2H3.
What are the key properties of 5-chloro-4-[(4-ethylphenyl)methyl]-2-methyl-8,15,21-trioxatricyclo[15.3.1.02,7]henicosa-4,6-dien-19-ol?
5-chloro-4-[(4-ethylphenyl)methyl]-2-methyl-8,15,21-trioxatricyclo[15.3.1.02,7]henicosa-4,6-dien-19-ol has a molecular weight of 475.07 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4-ethylphenyl)methyl]-2-methyl-8,15,21-trioxatricyclo[15.3.1.02,7]henicosa-4,6-dien-19-ol is sourced from PubChem (CID 123180878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).