benzyl 2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]-3-phenylpropanoate

C37H35NO9 — CID 100928112

About benzyl 2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]-3-phenylpropanoate

benzyl 2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]-3-phenylpropanoate (PubChem CID 100928112) has the molecular formula C37H35NO9 and a molecular weight of 637.69 g/mol. Its IUPAC name is benzyl 2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: benzyl 2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]-3-phenylpropanoate
• PubChem CID: 100928112
• Molecular Formula: C37H35NO9
• Molecular Weight: 637.69 g/mol
• Exact Mass: 637.23
• IUPAC Name: benzyl 2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]-3-phenylpropanoate
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(Cc3ccccc3)C(=O)OCc3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
• InChI: InChI=1S/C37H35NO9/c1-42-30-14-23(15-31(43-2)35(30)39)32-24-16-28-29(47-20-46-28)17-25(24)34(26-19-45-37(41)33(26)32)38-27(13-21-9-5-3-6-10-21)36(40)44-18-22-11-7-4-8-12-22/h3-12,14-17,26-27,32-34,38-39H,13,18-20H2,1-2H3/t26-,27?,32+,33-,34+/m0/s1
• InChIKey: BLGIAYOZJUKEOD-CNXUTZBOSA-N
• XLogP: 5.06
• TPSA: 121.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]-3-phenylpropanoate?

The IUPAC name of benzyl 2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]-3-phenylpropanoate (CID 100928112) is benzyl 2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]-3-phenylpropanoate.

What is the SMILES notation for benzyl 2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]-3-phenylpropanoate?

The canonical SMILES for benzyl 2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]-3-phenylpropanoate is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(Cc3ccccc3)C(=O)OCc3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.

What is the InChIKey of benzyl 2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]-3-phenylpropanoate?

The InChIKey is BLGIAYOZJUKEOD-CNXUTZBOSA-N. The full InChI is InChI=1S/C37H35NO9/c1-42-30-14-23(15-31(43-2)35(30)39)32-24-16-28-29(47-20-46-28)17-25(24)34(26-19-45-37(41)33(26)32)38-27(13-21-9-5-3-6-10-21)36(40)44-18-22-11-7-4-8-12-22/h3-12,14-17,26-27,32-34,38-39H,13,18-20H2,1-2H3/t26-,27?,32+,33-,34+/m0/s1.

What are the key properties of benzyl 2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]-3-phenylpropanoate?

benzyl 2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]-3-phenylpropanoate has a molecular weight of 637.69 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]-3-phenylpropanoate is sourced from PubChem (CID 100928112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).