[2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-(phenoxymethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

C32H36N2O9 — CID 118653420

About [2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-(phenoxymethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

[2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-(phenoxymethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (PubChem CID 118653420) has the molecular formula C32H36N2O9 and a molecular weight of 592.65 g/mol. Its IUPAC name is [2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-(phenoxymethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

Molecular Properties

• Compound Name: [2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-(phenoxymethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
• PubChem CID: 118653420
• Molecular Formula: C32H36N2O9
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.24
• IUPAC Name: [2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-(phenoxymethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
• SMILES: COc1ccnc(C(=O)N[C@H]2COC[C@@H](Cc3ccccc3)[C@@H](COc3ccccc3)[C@H](C)OC2=O)c1OCOC(C)=O
• InChI: InChI=1S/C32H36N2O9/c1-21-26(18-40-25-12-8-5-9-13-25)24(16-23-10-6-4-7-11-23)17-39-19-27(32(37)43-21)34-31(36)29-30(42-20-41-22(2)35)28(38-3)14-15-33-29/h4-15,21,24,26-27H,16-20H2,1-3H3,(H,34,36)/t21-,24+,26-,27-/m0/s1
• InChIKey: BAADHCNZYVOJLE-WZJMRIORSA-N
• XLogP: 3.60
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-(phenoxymethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The IUPAC name of [2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-(phenoxymethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (CID 118653420) is [2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-(phenoxymethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

What is the SMILES notation for [2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-(phenoxymethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The canonical SMILES for [2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-(phenoxymethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)N[C@H]2COC[C@@H](Cc3ccccc3)[C@@H](COc3ccccc3)[C@H](C)OC2=O)c1OCOC(C)=O.

What is the InChIKey of [2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-(phenoxymethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The InChIKey is BAADHCNZYVOJLE-WZJMRIORSA-N. The full InChI is InChI=1S/C32H36N2O9/c1-21-26(18-40-25-12-8-5-9-13-25)24(16-23-10-6-4-7-11-23)17-39-19-27(32(37)43-21)34-31(36)29-30(42-20-41-22(2)35)28(38-3)14-15-33-29/h4-15,21,24,26-27H,16-20H2,1-3H3,(H,34,36)/t21-,24+,26-,27-/m0/s1.

What are the key properties of [2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-(phenoxymethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

[2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-(phenoxymethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate has a molecular weight of 592.65 g/mol, XLogP of 3.60, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-(phenoxymethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 118653420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).