[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(phenoxymethyl)triazol-1-yl]acetate

C33H31N3O10 — CID 164628021

IUPAC[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(phenoxymethyl)triazol-1-yl]acetate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cn3cc(COc5ccccc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C33H31N3O10/c1-39-26-9-18(10-27(40-2)32(26)41-3)29-21-11-24-25(45-17-44-24)12-22(21)31(23-16-43-33(38)30(23)29)46-28(37)14-36-13-19(34-35-36)15-42-20-7-5-4-6-8-20/h4-13,23,29-31H,14-17H2,1-3H3/t23-,29+,30-,31-/m0/s1
InChIKeyANVUKRBFCUJPFB-FZOKDMSLSA-N
MW629.62 g/mol
LogP3.83
Rot. Bonds10

About [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(phenoxymethyl)triazol-1-yl]acetate

[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(phenoxymethyl)triazol-1-yl]acetate (PubChem CID 164628021) has the molecular formula C33H31N3O10 and a molecular weight of 629.62 g/mol. Its IUPAC name is [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(phenoxymethyl)triazol-1-yl]acetate.

Molecular Properties

Compound Name[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(phenoxymethyl)triazol-1-yl]acetate
PubChem CID164628021
Molecular FormulaC33H31N3O10
Molecular Weight629.62 g/mol
Exact Mass629.20
IUPAC Name[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(phenoxymethyl)triazol-1-yl]acetate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cn3cc(COc5ccccc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C33H31N3O10/c1-39-26-9-18(10-27(40-2)32(26)41-3)29-21-11-24-25(45-17-44-24)12-22(21)31(23-16-43-33(38)30(23)29)46-28(37)14-36-13-19(34-35-36)15-42-20-7-5-4-6-8-20/h4-13,23,29-31H,14-17H2,1-3H3/t23-,29+,30-,31-/m0/s1
InChIKeyANVUKRBFCUJPFB-FZOKDMSLSA-N
XLogP3.83
TPSA138.69 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.62
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(phenoxymethyl)triazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(phenoxymethyl)triazol-1-yl]acetate?
The IUPAC name of [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(phenoxymethyl)triazol-1-yl]acetate (CID 164628021) is [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(phenoxymethyl)triazol-1-yl]acetate.
What is the SMILES notation for [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(phenoxymethyl)triazol-1-yl]acetate?
The canonical SMILES for [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(phenoxymethyl)triazol-1-yl]acetate is COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cn3cc(COc5ccccc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(phenoxymethyl)triazol-1-yl]acetate?
The InChIKey is ANVUKRBFCUJPFB-FZOKDMSLSA-N. The full InChI is InChI=1S/C33H31N3O10/c1-39-26-9-18(10-27(40-2)32(26)41-3)29-21-11-24-25(45-17-44-24)12-22(21)31(23-16-43-33(38)30(23)29)46-28(37)14-36-13-19(34-35-36)15-42-20-7-5-4-6-8-20/h4-13,23,29-31H,14-17H2,1-3H3/t23-,29+,30-,31-/m0/s1.
What are the key properties of [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(phenoxymethyl)triazol-1-yl]acetate?
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(phenoxymethyl)triazol-1-yl]acetate has a molecular weight of 629.62 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(phenoxymethyl)triazol-1-yl]acetate is sourced from PubChem (CID 164628021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).