1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol

C48H54O12 — CID 102324179

IUPAC1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol
SMILESCOc1ccc(C(O)C(C)Oc2ccc([C@@H]3O[C@@H](c4ccc(-c5ccc(OC(C)C(O)c6ccc7c(c6)OCO7)c(OC)c5)c(OC)c4)[C@@H](C)[C@@H]3C)cc2OC)cc1OC
InChIInChI=1S/C48H54O12/c1-26-27(2)48(34-14-19-39(43(24-34)55-9)59-28(3)45(49)31-12-16-36(51-5)41(21-31)53-7)60-47(26)33-10-15-35(40(23-33)52-6)30-11-18-38(42(20-30)54-8)58-29(4)46(50)32-13-17-37-44(22-32)57-25-56-37/h10-24,26-29,45-50H,25H2,1-9H3/t26-,27-,28?,29?,45?,46?,47+,48+/m0/s1
InChIKeyGJVFOOGYLFZGHB-UZLCRULISA-N
MW822.95 g/mol
LogP9.21
Rot. Bonds16

About 1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol

1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol (PubChem CID 102324179) has the molecular formula C48H54O12 and a molecular weight of 822.95 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol
PubChem CID102324179
Molecular FormulaC48H54O12
Molecular Weight822.95 g/mol
Exact Mass822.36
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol
SMILESCOc1ccc(C(O)C(C)Oc2ccc([C@@H]3O[C@@H](c4ccc(-c5ccc(OC(C)C(O)c6ccc7c(c6)OCO7)c(OC)c5)c(OC)c4)[C@@H](C)[C@@H]3C)cc2OC)cc1OC
InChIInChI=1S/C48H54O12/c1-26-27(2)48(34-14-19-39(43(24-34)55-9)59-28(3)45(49)31-12-16-36(51-5)41(21-31)53-7)60-47(26)33-10-15-35(40(23-33)52-6)30-11-18-38(42(20-30)54-8)58-29(4)46(50)32-13-17-37-44(22-32)57-25-56-37/h10-24,26-29,45-50H,25H2,1-9H3/t26-,27-,28?,29?,45?,46?,47+,48+/m0/s1
InChIKeyGJVFOOGYLFZGHB-UZLCRULISA-N
XLogP9.21
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.95
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol 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 1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol (CID 102324179) is 1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol is COc1ccc(C(O)C(C)Oc2ccc([C@@H]3O[C@@H](c4ccc(-c5ccc(OC(C)C(O)c6ccc7c(c6)OCO7)c(OC)c5)c(OC)c4)[C@@H](C)[C@@H]3C)cc2OC)cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol?
The InChIKey is GJVFOOGYLFZGHB-UZLCRULISA-N. The full InChI is InChI=1S/C48H54O12/c1-26-27(2)48(34-14-19-39(43(24-34)55-9)59-28(3)45(49)31-12-16-36(51-5)41(21-31)53-7)60-47(26)33-10-15-35(40(23-33)52-6)30-11-18-38(42(20-30)54-8)58-29(4)46(50)32-13-17-37-44(22-32)57-25-56-37/h10-24,26-29,45-50H,25H2,1-9H3/t26-,27-,28?,29?,45?,46?,47+,48+/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol?
1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol has a molecular weight of 822.95 g/mol, XLogP of 9.21, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol is sourced from PubChem (CID 102324179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).