9H-fluoren-9-ylmethyl (3R)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-6-oxo-6-(tritylamino)hexanoate

C55H61BN2O6 — CID 167677616

About 9H-fluoren-9-ylmethyl (3R)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-6-oxo-6-(tritylamino)hexanoate

9H-fluoren-9-ylmethyl (3R)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-6-oxo-6-(tritylamino)hexanoate (PubChem CID 167677616) has the molecular formula C55H61BN2O6 and a molecular weight of 856.91 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3R)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-6-oxo-6-(tritylamino)hexanoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl (3R)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-6-oxo-6-(tritylamino)hexanoate
• PubChem CID: 167677616
• Molecular Formula: C55H61BN2O6
• Molecular Weight: 856.91 g/mol
• Exact Mass: 856.46
• IUPAC Name: 9H-fluoren-9-ylmethyl (3R)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-6-oxo-6-(tritylamino)hexanoate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)OCC1c2ccccc2-c2ccccc21)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C55H61BN2O6/c1-36(2)31-49(56-63-48-34-41-33-47(53(41,3)4)54(48,5)64-56)57-52(61)37(32-51(60)62-35-46-44-27-17-15-25-42(44)43-26-16-18-28-45(43)46)29-30-50(59)58-55(38-19-9-6-10-20-38,39-21-11-7-12-22-39)40-23-13-8-14-24-40/h6-28,36-37,41,46-49H,29-35H2,1-5H3,(H,57,61)(H,58,59)/t37-,41+,47+,48-,49+,54+/m1/s1
• InChIKey: VAZWKXHBUUVYDK-GGRGISPRSA-N
• XLogP: 10.04
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.91
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3R)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-6-oxo-6-(tritylamino)hexanoate?

The IUPAC name of 9H-fluoren-9-ylmethyl (3R)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-6-oxo-6-(tritylamino)hexanoate (CID 167677616) is 9H-fluoren-9-ylmethyl (3R)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-6-oxo-6-(tritylamino)hexanoate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl (3R)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-6-oxo-6-(tritylamino)hexanoate?

The canonical SMILES for 9H-fluoren-9-ylmethyl (3R)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-6-oxo-6-(tritylamino)hexanoate is CC(C)C[C@H](NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)OCC1c2ccccc2-c2ccccc21)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of 9H-fluoren-9-ylmethyl (3R)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-6-oxo-6-(tritylamino)hexanoate?

The InChIKey is VAZWKXHBUUVYDK-GGRGISPRSA-N. The full InChI is InChI=1S/C55H61BN2O6/c1-36(2)31-49(56-63-48-34-41-33-47(53(41,3)4)54(48,5)64-56)57-52(61)37(32-51(60)62-35-46-44-27-17-15-25-42(44)43-26-16-18-28-45(43)46)29-30-50(59)58-55(38-19-9-6-10-20-38,39-21-11-7-12-22-39)40-23-13-8-14-24-40/h6-28,36-37,41,46-49H,29-35H2,1-5H3,(H,57,61)(H,58,59)/t37-,41+,47+,48-,49+,54+/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl (3R)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-6-oxo-6-(tritylamino)hexanoate?

9H-fluoren-9-ylmethyl (3R)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-6-oxo-6-(tritylamino)hexanoate has a molecular weight of 856.91 g/mol, XLogP of 10.04, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl (3R)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-6-oxo-6-(tritylamino)hexanoate is sourced from PubChem (CID 167677616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).