4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-ol

C28H30O6 — CID 10813916

IUPAC4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-ol
SMILESC=C(C)c1ccc(C2(O)COc3ccccc3OCCOCCOc3ccccc3OC2)cc1
InChIInChI=1S/C28H30O6/c1-21(2)22-11-13-23(14-12-22)28(29)19-33-26-9-5-3-7-24(26)31-17-15-30-16-18-32-25-8-4-6-10-27(25)34-20-28/h3-14,29H,1,15-20H2,2H3
InChIKeyCKRJSEBMVPRKHQ-UHFFFAOYSA-N
MW462.54 g/mol
LogP4.85
Rot. Bonds2

About 4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-ol

4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-ol (PubChem CID 10813916) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is 4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-ol.

Molecular Properties

Compound Name4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-ol
PubChem CID10813916
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Name4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-ol
SMILESC=C(C)c1ccc(C2(O)COc3ccccc3OCCOCCOc3ccccc3OC2)cc1
InChIInChI=1S/C28H30O6/c1-21(2)22-11-13-23(14-12-22)28(29)19-33-26-9-5-3-7-24(26)31-17-15-30-16-18-32-25-8-4-6-10-27(25)34-20-28/h3-14,29H,1,15-20H2,2H3
InChIKeyCKRJSEBMVPRKHQ-UHFFFAOYSA-N
XLogP4.85
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-ol?
The IUPAC name of 4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-ol (CID 10813916) is 4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-ol.
What is the SMILES notation for 4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-ol?
The canonical SMILES for 4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-ol is C=C(C)c1ccc(C2(O)COc3ccccc3OCCOCCOc3ccccc3OC2)cc1.
What is the InChIKey of 4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-ol?
The InChIKey is CKRJSEBMVPRKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6/c1-21(2)22-11-13-23(14-12-22)28(29)19-33-26-9-5-3-7-24(26)31-17-15-30-16-18-32-25-8-4-6-10-27(25)34-20-28/h3-14,29H,1,15-20H2,2H3.
What are the key properties of 4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-ol?
4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-ol has a molecular weight of 462.54 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-prop-1-en-2-ylphenyl)-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-ol is sourced from PubChem (CID 10813916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).