[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate

C49H64O13 — CID 158454220

IUPAC[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc(C[C@H]2CO[C@H](c3ccc(OC)c(OC)c3)[C@H]2CO)cc1OC.COc1ccc(C[C@H]2CO[C@H](c3ccc(OC)c(OC)c3)[C@H]2COC(=O)C(C)(C)C)cc1OC
InChIInChI=1S/C27H36O7.C22H28O6/c1-27(2,3)26(28)34-16-20-19(12-17-8-10-21(29-4)23(13-17)31-6)15-33-25(20)18-9-11-22(30-5)24(14-18)32-7;1-24-18-7-5-14(10-20(18)26-3)9-16-13-28-22(17(16)12-23)15-6-8-19(25-2)21(11-15)27-4/h8-11,13-14,19-20,25H,12,15-16H2,1-7H3;5-8,10-11,16-17,22-23H,9,12-13H2,1-4H3/t19-,20-,25+;16-,17-,22+/m00/s1
InChIKeyHEJHRIOPJLVDIZ-QGMLNIJXSA-N
MW861.04 g/mol
LogP8.12
Rot. Bonds17

About [(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate

[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate (PubChem CID 158454220) has the molecular formula C49H64O13 and a molecular weight of 861.04 g/mol. Its IUPAC name is [(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate
PubChem CID158454220
Molecular FormulaC49H64O13
Molecular Weight861.04 g/mol
Exact Mass860.43
IUPAC Name[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc(C[C@H]2CO[C@H](c3ccc(OC)c(OC)c3)[C@H]2CO)cc1OC.COc1ccc(C[C@H]2CO[C@H](c3ccc(OC)c(OC)c3)[C@H]2COC(=O)C(C)(C)C)cc1OC
InChIInChI=1S/C27H36O7.C22H28O6/c1-27(2,3)26(28)34-16-20-19(12-17-8-10-21(29-4)23(13-17)31-6)15-33-25(20)18-9-11-22(30-5)24(14-18)32-7;1-24-18-7-5-14(10-20(18)26-3)9-16-13-28-22(17(16)12-23)15-6-8-19(25-2)21(11-15)27-4/h8-11,13-14,19-20,25H,12,15-16H2,1-7H3;5-8,10-11,16-17,22-23H,9,12-13H2,1-4H3/t19-,20-,25+;16-,17-,22+/m00/s1
InChIKeyHEJHRIOPJLVDIZ-QGMLNIJXSA-N
XLogP8.12
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.04
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate (CID 158454220) is [(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate is COc1ccc(C[C@H]2CO[C@H](c3ccc(OC)c(OC)c3)[C@H]2CO)cc1OC.COc1ccc(C[C@H]2CO[C@H](c3ccc(OC)c(OC)c3)[C@H]2COC(=O)C(C)(C)C)cc1OC.
What is the InChIKey of [(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is HEJHRIOPJLVDIZ-QGMLNIJXSA-N. The full InChI is InChI=1S/C27H36O7.C22H28O6/c1-27(2,3)26(28)34-16-20-19(12-17-8-10-21(29-4)23(13-17)31-6)15-33-25(20)18-9-11-22(30-5)24(14-18)32-7;1-24-18-7-5-14(10-20(18)26-3)9-16-13-28-22(17(16)12-23)15-6-8-19(25-2)21(11-15)27-4/h8-11,13-14,19-20,25H,12,15-16H2,1-7H3;5-8,10-11,16-17,22-23H,9,12-13H2,1-4H3/t19-,20-,25+;16-,17-,22+/m00/s1.
What are the key properties of [(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate?
[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 861.04 g/mol, XLogP of 8.12, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158454220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).