methyl 6-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]hexanoate

C31H35N3O10 — CID 122177354

IUPACmethyl 6-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]hexanoate
SMILESCOC(=O)CCCCCn1cc(CO[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1
InChIInChI=1S/C31H35N3O10/c1-38-24-9-17(10-25(39-2)29(24)36)27-19-11-22-23(44-16-43-22)12-20(19)30(21-15-42-31(37)28(21)27)41-14-18-13-34(33-32-18)8-6-4-5-7-26(35)40-3/h9-13,21,27-28,30,36H,4-8,14-16H2,1-3H3/t21-,27+,28-,30+/m0/s1
InChIKeyDRUSJMFFCAPGHU-WMVTVRAXSA-N
MW609.63 g/mol
LogP3.66
Rot. Bonds12

About methyl 6-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]hexanoate

methyl 6-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]hexanoate (PubChem CID 122177354) has the molecular formula C31H35N3O10 and a molecular weight of 609.63 g/mol. Its IUPAC name is methyl 6-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]hexanoate
PubChem CID122177354
Molecular FormulaC31H35N3O10
Molecular Weight609.63 g/mol
Exact Mass609.23
IUPAC Namemethyl 6-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]hexanoate
SMILESCOC(=O)CCCCCn1cc(CO[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1
InChIInChI=1S/C31H35N3O10/c1-38-24-9-17(10-25(39-2)29(24)36)27-19-11-22-23(44-16-43-22)12-20(19)30(21-15-42-31(37)28(21)27)41-14-18-13-34(33-32-18)8-6-4-5-7-26(35)40-3/h9-13,21,27-28,30,36H,4-8,14-16H2,1-3H3/t21-,27+,28-,30+/m0/s1
InChIKeyDRUSJMFFCAPGHU-WMVTVRAXSA-N
XLogP3.66
TPSA149.69 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 6-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]hexanoate?
The IUPAC name of methyl 6-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]hexanoate (CID 122177354) is methyl 6-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]hexanoate.
What is the SMILES notation for methyl 6-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]hexanoate?
The canonical SMILES for methyl 6-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]hexanoate is COC(=O)CCCCCn1cc(CO[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1.
What is the InChIKey of methyl 6-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]hexanoate?
The InChIKey is DRUSJMFFCAPGHU-WMVTVRAXSA-N. The full InChI is InChI=1S/C31H35N3O10/c1-38-24-9-17(10-25(39-2)29(24)36)27-19-11-22-23(44-16-43-22)12-20(19)30(21-15-42-31(37)28(21)27)41-14-18-13-34(33-32-18)8-6-4-5-7-26(35)40-3/h9-13,21,27-28,30,36H,4-8,14-16H2,1-3H3/t21-,27+,28-,30+/m0/s1.
What are the key properties of methyl 6-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]hexanoate?
methyl 6-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]hexanoate has a molecular weight of 609.63 g/mol, XLogP of 3.66, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]hexanoate is sourced from PubChem (CID 122177354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).