(1S,13R,16R,17R)-15-(4-methoxyphenoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene-16,17-diol

C21H24O7 — CID 68784914

IUPAC(1S,13R,16R,17R)-15-(4-methoxyphenoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene-16,17-diol
SMILESCOc1ccc(OC2O[C@@H]3COCc4ccccc4CO[C@@H]([C@@H]3O)[C@H]2O)cc1
InChIInChI=1S/C21H24O7/c1-24-15-6-8-16(9-7-15)27-21-19(23)20-18(22)17(28-21)12-25-10-13-4-2-3-5-14(13)11-26-20/h2-9,17-23H,10-12H2,1H3/t17-,18-,19-,20+,21?/m1/s1
InChIKeyWKXRFXIYQZBBCD-APISQKPESA-N
MW388.42 g/mol
LogP1.64
Rot. Bonds3

About (1S,13R,16R,17R)-15-(4-methoxyphenoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene-16,17-diol

(1S,13R,16R,17R)-15-(4-methoxyphenoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene-16,17-diol (PubChem CID 68784914) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is (1S,13R,16R,17R)-15-(4-methoxyphenoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene-16,17-diol.

Molecular Properties

Compound Name(1S,13R,16R,17R)-15-(4-methoxyphenoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene-16,17-diol
PubChem CID68784914
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name(1S,13R,16R,17R)-15-(4-methoxyphenoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene-16,17-diol
SMILESCOc1ccc(OC2O[C@@H]3COCc4ccccc4CO[C@@H]([C@@H]3O)[C@H]2O)cc1
InChIInChI=1S/C21H24O7/c1-24-15-6-8-16(9-7-15)27-21-19(23)20-18(22)17(28-21)12-25-10-13-4-2-3-5-14(13)11-26-20/h2-9,17-23H,10-12H2,1H3/t17-,18-,19-,20+,21?/m1/s1
InChIKeyWKXRFXIYQZBBCD-APISQKPESA-N
XLogP1.64
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,13R,16R,17R)-15-(4-methoxyphenoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene-16,17-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,13R,16R,17R)-15-(4-methoxyphenoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene-16,17-diol?
The IUPAC name of (1S,13R,16R,17R)-15-(4-methoxyphenoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene-16,17-diol (CID 68784914) is (1S,13R,16R,17R)-15-(4-methoxyphenoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene-16,17-diol.
What is the SMILES notation for (1S,13R,16R,17R)-15-(4-methoxyphenoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene-16,17-diol?
The canonical SMILES for (1S,13R,16R,17R)-15-(4-methoxyphenoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene-16,17-diol is COc1ccc(OC2O[C@@H]3COCc4ccccc4CO[C@@H]([C@@H]3O)[C@H]2O)cc1.
What is the InChIKey of (1S,13R,16R,17R)-15-(4-methoxyphenoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene-16,17-diol?
The InChIKey is WKXRFXIYQZBBCD-APISQKPESA-N. The full InChI is InChI=1S/C21H24O7/c1-24-15-6-8-16(9-7-15)27-21-19(23)20-18(22)17(28-21)12-25-10-13-4-2-3-5-14(13)11-26-20/h2-9,17-23H,10-12H2,1H3/t17-,18-,19-,20+,21?/m1/s1.
What are the key properties of (1S,13R,16R,17R)-15-(4-methoxyphenoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene-16,17-diol?
(1S,13R,16R,17R)-15-(4-methoxyphenoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene-16,17-diol has a molecular weight of 388.42 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,16R,17R)-15-(4-methoxyphenoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene-16,17-diol is sourced from PubChem (CID 68784914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).