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

C39H38N2O10 — CID 10153545

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

benzyl N-[(2R)-1-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-methylidene-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 10153545) has the molecular formula C39H38N2O10 and a molecular weight of 694.74 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-methylidene-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-1-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-methylidene-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 10153545
• Molecular Formula: C39H38N2O10
• Molecular Weight: 694.74 g/mol
• Exact Mass: 694.25
• IUPAC Name: benzyl N-[(2R)-1-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-methylidene-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C=C1OC[C@H]2[C@H]1[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3c(cc1[C@H]2NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)OCO3
• InChI: InChI=1S/C39H38N2O10/c1-21-34-28(19-48-21)36(27-17-31-30(50-20-51-31)16-26(27)35(34)24-14-32(46-2)37(43)33(15-24)47-3)41-38(44)29(13-22-9-11-25(42)12-10-22)40-39(45)49-18-23-7-5-4-6-8-23/h4-12,14-17,28-29,34-36,42-43H,1,13,18-20H2,2-3H3,(H,40,45)(H,41,44)/t28-,29+,34-,35+,36+/m0/s1
• InChIKey: DSNLKOHUCIZVOD-IGDAJVFXSA-N
• XLogP: 5.46
• TPSA: 154.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.74
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(2R)-1-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-methylidene-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 10153545) is benzyl N-[(2R)-1-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-methylidene-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[(2R)-1-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-methylidene-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is C=C1OC[C@H]2[C@H]1[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3c(cc1[C@H]2NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)OCO3.

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

The InChIKey is DSNLKOHUCIZVOD-IGDAJVFXSA-N. The full InChI is InChI=1S/C39H38N2O10/c1-21-34-28(19-48-21)36(27-17-31-30(50-20-51-31)16-26(27)35(34)24-14-32(46-2)37(43)33(15-24)47-3)41-38(44)29(13-22-9-11-25(42)12-10-22)40-39(45)49-18-23-7-5-4-6-8-23/h4-12,14-17,28-29,34-36,42-43H,1,13,18-20H2,2-3H3,(H,40,45)(H,41,44)/t28-,29+,34-,35+,36+/m0/s1.

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

benzyl N-[(2R)-1-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-methylidene-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 694.74 g/mol, XLogP of 5.46, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-1-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-methylidene-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10153545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).