(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[10-(hydroxymethyl)-6,13-dimethoxy-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-yl]-2-methoxyphenoxy]propane-1,3-diol

C36H40O11 — CID 102033411

About (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[10-(hydroxymethyl)-6,13-dimethoxy-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-yl]-2-methoxyphenoxy]propane-1,3-diol

(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[10-(hydroxymethyl)-6,13-dimethoxy-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-yl]-2-methoxyphenoxy]propane-1,3-diol (PubChem CID 102033411) has the molecular formula C36H40O11 and a molecular weight of 648.71 g/mol. Its IUPAC name is (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[10-(hydroxymethyl)-6,13-dimethoxy-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-yl]-2-methoxyphenoxy]propane-1,3-diol.

Molecular Properties

• Compound Name: (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[10-(hydroxymethyl)-6,13-dimethoxy-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-yl]-2-methoxyphenoxy]propane-1,3-diol
• PubChem CID: 102033411
• Molecular Formula: C36H40O11
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.26
• IUPAC Name: (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[10-(hydroxymethyl)-6,13-dimethoxy-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-yl]-2-methoxyphenoxy]propane-1,3-diol
• SMILES: COc1cc([C@H](O)[C@@H](CO)Oc2ccc(C3Oc4c(OC)cc(C)cc4-c4cc(C)cc(OC)c4OC3CO)cc2OC)ccc1O
• InChI: InChI=1S/C36H40O11/c1-19-11-23-24-12-20(2)14-30(44-6)36(24)47-34(32(18-38)46-35(23)29(13-19)43-5)22-8-10-26(28(16-22)42-4)45-31(17-37)33(40)21-7-9-25(39)27(15-21)41-3/h7-16,31-34,37-40H,17-18H2,1-6H3/t31-,32?,33+,34?/m1/s1
• InChIKey: IAXXFUNFWHJAHY-MIDXWRCASA-N
• XLogP: 5.06
• TPSA: 145.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[10-(hydroxymethyl)-6,13-dimethoxy-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-yl]-2-methoxyphenoxy]propane-1,3-diol?

The IUPAC name of (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[10-(hydroxymethyl)-6,13-dimethoxy-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-yl]-2-methoxyphenoxy]propane-1,3-diol (CID 102033411) is (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[10-(hydroxymethyl)-6,13-dimethoxy-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-yl]-2-methoxyphenoxy]propane-1,3-diol.

What is the SMILES notation for (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[10-(hydroxymethyl)-6,13-dimethoxy-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-yl]-2-methoxyphenoxy]propane-1,3-diol?

The canonical SMILES for (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[10-(hydroxymethyl)-6,13-dimethoxy-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-yl]-2-methoxyphenoxy]propane-1,3-diol is COc1cc([C@H](O)[C@@H](CO)Oc2ccc(C3Oc4c(OC)cc(C)cc4-c4cc(C)cc(OC)c4OC3CO)cc2OC)ccc1O.

What is the InChIKey of (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[10-(hydroxymethyl)-6,13-dimethoxy-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-yl]-2-methoxyphenoxy]propane-1,3-diol?

The InChIKey is IAXXFUNFWHJAHY-MIDXWRCASA-N. The full InChI is InChI=1S/C36H40O11/c1-19-11-23-24-12-20(2)14-30(44-6)36(24)47-34(32(18-38)46-35(23)29(13-19)43-5)22-8-10-26(28(16-22)42-4)45-31(17-37)33(40)21-7-9-25(39)27(15-21)41-3/h7-16,31-34,37-40H,17-18H2,1-6H3/t31-,32?,33+,34?/m1/s1.

What are the key properties of (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[10-(hydroxymethyl)-6,13-dimethoxy-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-yl]-2-methoxyphenoxy]propane-1,3-diol?

(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[10-(hydroxymethyl)-6,13-dimethoxy-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-yl]-2-methoxyphenoxy]propane-1,3-diol has a molecular weight of 648.71 g/mol, XLogP of 5.06, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[10-(hydroxymethyl)-6,13-dimethoxy-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-yl]-2-methoxyphenoxy]propane-1,3-diol is sourced from PubChem (CID 102033411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).