(5S,5aS,8aR,9R)-5-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

C31H28ClN3O8 — CID 25033285

About (5S,5aS,8aR,9R)-5-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

(5S,5aS,8aR,9R)-5-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 25033285) has the molecular formula C31H28ClN3O8 and a molecular weight of 606.03 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

• Compound Name: (5S,5aS,8aR,9R)-5-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
• PubChem CID: 25033285
• Molecular Formula: C31H28ClN3O8
• Molecular Weight: 606.03 g/mol
• Exact Mass: 605.16
• IUPAC Name: (5S,5aS,8aR,9R)-5-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(COc5ccc(Cl)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C31H28ClN3O8/c1-37-25-8-16(9-26(38-2)30(25)39-3)27-20-10-23-24(43-15-42-23)11-21(20)29(22-14-41-31(36)28(22)27)35-12-18(33-34-35)13-40-19-6-4-17(32)5-7-19/h4-12,22,27-29H,13-15H2,1-3H3/t22-,27+,28-,29+/m0/s1
• InChIKey: HZZRUGZTIRSBIM-ALMBTRMVSA-N
• XLogP: 4.79
• TPSA: 112.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.03
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

The IUPAC name of (5S,5aS,8aR,9R)-5-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 25033285) is (5S,5aS,8aR,9R)-5-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

What is the SMILES notation for (5S,5aS,8aR,9R)-5-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

The canonical SMILES for (5S,5aS,8aR,9R)-5-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(COc5ccc(Cl)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.

What is the InChIKey of (5S,5aS,8aR,9R)-5-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

The InChIKey is HZZRUGZTIRSBIM-ALMBTRMVSA-N. The full InChI is InChI=1S/C31H28ClN3O8/c1-37-25-8-16(9-26(38-2)30(25)39-3)27-20-10-23-24(43-15-42-23)11-21(20)29(22-14-41-31(36)28(22)27)35-12-18(33-34-35)13-40-19-6-4-17(32)5-7-19/h4-12,22,27-29H,13-15H2,1-3H3/t22-,27+,28-,29+/m0/s1.

What are the key properties of (5S,5aS,8aR,9R)-5-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

(5S,5aS,8aR,9R)-5-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 606.03 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,5aS,8aR,9R)-5-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 25033285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).