[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

C32H55NO8 — CID 121479728

About [(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 121479728) has the molecular formula C32H55NO8 and a molecular weight of 581.79 g/mol. Its IUPAC name is [(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
• PubChem CID: 121479728
• Molecular Formula: C32H55NO8
• Molecular Weight: 581.79 g/mol
• Exact Mass: 581.39
• IUPAC Name: [(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
• SMILES: CO[C@@H]1[C@@H](O)[C@H](C[C@@H](C)[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)OC(C(C)C)CC[C@H]2C)C(C)C)CC[C@H]1C
• InChI: InChI=1S/C32H55NO8/c1-18(2)25-15-13-22(7)32(38,41-25)29(35)30(36)33-16-10-9-11-24(33)31(37)40-27(19(3)4)21(6)17-23-14-12-20(5)28(39-8)26(23)34/h18-28,34,38H,9-17H2,1-8H3/t20-,21-,22-,23+,24+,25?,26+,27+,28+,32-/m1/s1
• InChIKey: DCRDAWIUKNYMNS-IBWSRXAQSA-N
• XLogP: 4.11
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.79
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

The IUPAC name of [(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (CID 121479728) is [(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate.

What is the SMILES notation for [(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

The canonical SMILES for [(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is CO[C@@H]1[C@@H](O)[C@H](C[C@@H](C)[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)OC(C(C)C)CC[C@H]2C)C(C)C)CC[C@H]1C.

What is the InChIKey of [(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

The InChIKey is DCRDAWIUKNYMNS-IBWSRXAQSA-N. The full InChI is InChI=1S/C32H55NO8/c1-18(2)25-15-13-22(7)32(38,41-25)29(35)30(36)33-16-10-9-11-24(33)31(37)40-27(19(3)4)21(6)17-23-14-12-20(5)28(39-8)26(23)34/h18-28,34,38H,9-17H2,1-8H3/t20-,21-,22-,23+,24+,25?,26+,27+,28+,32-/m1/s1.

What are the key properties of [(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 581.79 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 121479728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).