methyl 2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl)-3-(4-methylfuran-2-yl)propanoate

C39H48O5 — CID 85270146

IUPACmethyl 2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl)-3-(4-methylfuran-2-yl)propanoate
SMILESCOC(=O)C(Cc1cc(C)co1)C1CCC23CC12C=CC1C2(C)CC=C4CC(c5ccccc5)OCC4(C)C2CC(O)C13C
InChIInChI=1S/C39H48O5/c1-24-17-27(43-21-24)19-28(34(41)42-5)29-12-16-39-22-38(29,39)15-13-31-35(2)14-11-26-18-30(25-9-7-6-8-10-25)44-23-36(26,3)32(35)20-33(40)37(31,39)4/h6-11,13,15,17,21,28-33,40H,12,14,16,18-20,22-23H2,1-5H3
InChIKeyCPSWQVFBILRJMT-UHFFFAOYSA-N
MW596.81 g/mol
LogP7.78
Rot. Bonds5

About methyl 2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl)-3-(4-methylfuran-2-yl)propanoate

methyl 2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl)-3-(4-methylfuran-2-yl)propanoate (PubChem CID 85270146) has the molecular formula C39H48O5 and a molecular weight of 596.81 g/mol. Its IUPAC name is methyl 2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl)-3-(4-methylfuran-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl)-3-(4-methylfuran-2-yl)propanoate
PubChem CID85270146
Molecular FormulaC39H48O5
Molecular Weight596.81 g/mol
Exact Mass596.35
IUPAC Namemethyl 2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl)-3-(4-methylfuran-2-yl)propanoate
SMILESCOC(=O)C(Cc1cc(C)co1)C1CCC23CC12C=CC1C2(C)CC=C4CC(c5ccccc5)OCC4(C)C2CC(O)C13C
InChIInChI=1S/C39H48O5/c1-24-17-27(43-21-24)19-28(34(41)42-5)29-12-16-39-22-38(29,39)15-13-31-35(2)14-11-26-18-30(25-9-7-6-8-10-25)44-23-36(26,3)32(35)20-33(40)37(31,39)4/h6-11,13,15,17,21,28-33,40H,12,14,16,18-20,22-23H2,1-5H3
InChIKeyCPSWQVFBILRJMT-UHFFFAOYSA-N
XLogP7.78
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl)-3-(4-methylfuran-2-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl)-3-(4-methylfuran-2-yl)propanoate?
The IUPAC name of methyl 2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl)-3-(4-methylfuran-2-yl)propanoate (CID 85270146) is methyl 2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl)-3-(4-methylfuran-2-yl)propanoate.
What is the SMILES notation for methyl 2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl)-3-(4-methylfuran-2-yl)propanoate?
The canonical SMILES for methyl 2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl)-3-(4-methylfuran-2-yl)propanoate is COC(=O)C(Cc1cc(C)co1)C1CCC23CC12C=CC1C2(C)CC=C4CC(c5ccccc5)OCC4(C)C2CC(O)C13C.
What is the InChIKey of methyl 2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl)-3-(4-methylfuran-2-yl)propanoate?
The InChIKey is CPSWQVFBILRJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O5/c1-24-17-27(43-21-24)19-28(34(41)42-5)29-12-16-39-22-38(29,39)15-13-31-35(2)14-11-26-18-30(25-9-7-6-8-10-25)44-23-36(26,3)32(35)20-33(40)37(31,39)4/h6-11,13,15,17,21,28-33,40H,12,14,16,18-20,22-23H2,1-5H3.
What are the key properties of methyl 2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl)-3-(4-methylfuran-2-yl)propanoate?
methyl 2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl)-3-(4-methylfuran-2-yl)propanoate has a molecular weight of 596.81 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl)-3-(4-methylfuran-2-yl)propanoate is sourced from PubChem (CID 85270146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).