4-[[10-(4-hydroxyphenyl)-16,19,22-trioxahexacyclo[12.9.0.02,11.04,9.015,17.021,23]tricosa-1(14),2,4,6,8,10,12-heptaen-3-yl]methyl]phenol

C33H26O5 — CID 140594669

IUPAC4-[[10-(4-hydroxyphenyl)-16,19,22-trioxahexacyclo[12.9.0.02,11.04,9.015,17.021,23]tricosa-1(14),2,4,6,8,10,12-heptaen-3-yl]methyl]phenol
SMILESOc1ccc(Cc2c3ccccc3c(-c3ccc(O)cc3)c3ccc4c(c23)C2OC2COCC2OC42)cc1
InChIInChI=1S/C33H26O5/c34-20-9-5-18(6-10-20)15-26-22-3-1-2-4-23(22)29(19-7-11-21(35)12-8-19)24-13-14-25-31(30(24)26)33-28(38-33)17-36-16-27-32(25)37-27/h1-14,27-28,32-35H,15-17H2
InChIKeyZZJQVCXRZYBFFA-UHFFFAOYSA-N
MW502.57 g/mol
LogP6.57
Rot. Bonds3

About 4-[[10-(4-hydroxyphenyl)-16,19,22-trioxahexacyclo[12.9.0.02,11.04,9.015,17.021,23]tricosa-1(14),2,4,6,8,10,12-heptaen-3-yl]methyl]phenol

4-[[10-(4-hydroxyphenyl)-16,19,22-trioxahexacyclo[12.9.0.02,11.04,9.015,17.021,23]tricosa-1(14),2,4,6,8,10,12-heptaen-3-yl]methyl]phenol (PubChem CID 140594669) has the molecular formula C33H26O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 4-[[10-(4-hydroxyphenyl)-16,19,22-trioxahexacyclo[12.9.0.02,11.04,9.015,17.021,23]tricosa-1(14),2,4,6,8,10,12-heptaen-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[10-(4-hydroxyphenyl)-16,19,22-trioxahexacyclo[12.9.0.02,11.04,9.015,17.021,23]tricosa-1(14),2,4,6,8,10,12-heptaen-3-yl]methyl]phenol
PubChem CID140594669
Molecular FormulaC33H26O5
Molecular Weight502.57 g/mol
Exact Mass502.18
IUPAC Name4-[[10-(4-hydroxyphenyl)-16,19,22-trioxahexacyclo[12.9.0.02,11.04,9.015,17.021,23]tricosa-1(14),2,4,6,8,10,12-heptaen-3-yl]methyl]phenol
SMILESOc1ccc(Cc2c3ccccc3c(-c3ccc(O)cc3)c3ccc4c(c23)C2OC2COCC2OC42)cc1
InChIInChI=1S/C33H26O5/c34-20-9-5-18(6-10-20)15-26-22-3-1-2-4-23(22)29(19-7-11-21(35)12-8-19)24-13-14-25-31(30(24)26)33-28(38-33)17-36-16-27-32(25)37-27/h1-14,27-28,32-35H,15-17H2
InChIKeyZZJQVCXRZYBFFA-UHFFFAOYSA-N
XLogP6.57
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[10-(4-hydroxyphenyl)-16,19,22-trioxahexacyclo[12.9.0.02,11.04,9.015,17.021,23]tricosa-1(14),2,4,6,8,10,12-heptaen-3-yl]methyl]phenol?
The IUPAC name of 4-[[10-(4-hydroxyphenyl)-16,19,22-trioxahexacyclo[12.9.0.02,11.04,9.015,17.021,23]tricosa-1(14),2,4,6,8,10,12-heptaen-3-yl]methyl]phenol (CID 140594669) is 4-[[10-(4-hydroxyphenyl)-16,19,22-trioxahexacyclo[12.9.0.02,11.04,9.015,17.021,23]tricosa-1(14),2,4,6,8,10,12-heptaen-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[10-(4-hydroxyphenyl)-16,19,22-trioxahexacyclo[12.9.0.02,11.04,9.015,17.021,23]tricosa-1(14),2,4,6,8,10,12-heptaen-3-yl]methyl]phenol?
The canonical SMILES for 4-[[10-(4-hydroxyphenyl)-16,19,22-trioxahexacyclo[12.9.0.02,11.04,9.015,17.021,23]tricosa-1(14),2,4,6,8,10,12-heptaen-3-yl]methyl]phenol is Oc1ccc(Cc2c3ccccc3c(-c3ccc(O)cc3)c3ccc4c(c23)C2OC2COCC2OC42)cc1.
What is the InChIKey of 4-[[10-(4-hydroxyphenyl)-16,19,22-trioxahexacyclo[12.9.0.02,11.04,9.015,17.021,23]tricosa-1(14),2,4,6,8,10,12-heptaen-3-yl]methyl]phenol?
The InChIKey is ZZJQVCXRZYBFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26O5/c34-20-9-5-18(6-10-20)15-26-22-3-1-2-4-23(22)29(19-7-11-21(35)12-8-19)24-13-14-25-31(30(24)26)33-28(38-33)17-36-16-27-32(25)37-27/h1-14,27-28,32-35H,15-17H2.
What are the key properties of 4-[[10-(4-hydroxyphenyl)-16,19,22-trioxahexacyclo[12.9.0.02,11.04,9.015,17.021,23]tricosa-1(14),2,4,6,8,10,12-heptaen-3-yl]methyl]phenol?
4-[[10-(4-hydroxyphenyl)-16,19,22-trioxahexacyclo[12.9.0.02,11.04,9.015,17.021,23]tricosa-1(14),2,4,6,8,10,12-heptaen-3-yl]methyl]phenol has a molecular weight of 502.57 g/mol, XLogP of 6.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[10-(4-hydroxyphenyl)-16,19,22-trioxahexacyclo[12.9.0.02,11.04,9.015,17.021,23]tricosa-1(14),2,4,6,8,10,12-heptaen-3-yl]methyl]phenol is sourced from PubChem (CID 140594669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).