[(3S,6S,7R,8S)-3-[2-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-oxoethyl]-8-benzyl-6-methyl-4-oxo-1,5-dioxonan-7-yl] benzoate

C33H35NO10 — CID 160539021

About [(3S,6S,7R,8S)-3-[2-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-oxoethyl]-8-benzyl-6-methyl-4-oxo-1,5-dioxonan-7-yl] benzoate

[(3S,6S,7R,8S)-3-[2-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-oxoethyl]-8-benzyl-6-methyl-4-oxo-1,5-dioxonan-7-yl] benzoate (PubChem CID 160539021) has the molecular formula C33H35NO10 and a molecular weight of 605.64 g/mol. Its IUPAC name is [(3S,6S,7R,8S)-3-[2-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-oxoethyl]-8-benzyl-6-methyl-4-oxo-1,5-dioxonan-7-yl] benzoate.

Molecular Properties

• Compound Name: [(3S,6S,7R,8S)-3-[2-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-oxoethyl]-8-benzyl-6-methyl-4-oxo-1,5-dioxonan-7-yl] benzoate
• PubChem CID: 160539021
• Molecular Formula: C33H35NO10
• Molecular Weight: 605.64 g/mol
• Exact Mass: 605.23
• IUPAC Name: [(3S,6S,7R,8S)-3-[2-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-oxoethyl]-8-benzyl-6-methyl-4-oxo-1,5-dioxonan-7-yl] benzoate
• SMILES: COc1ccnc(C(=O)C[C@H]2COC[C@H](Cc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](C)OC2=O)c1OCOC(C)=O
• InChI: InChI=1S/C33H35NO10/c1-21-30(44-32(37)24-12-8-5-9-13-24)25(16-23-10-6-4-7-11-23)18-40-19-26(33(38)43-21)17-27(36)29-31(42-20-41-22(2)35)28(39-3)14-15-34-29/h4-15,21,25-26,30H,16-20H2,1-3H3/t21-,25-,26-,30-/m0/s1
• InChIKey: QWNKVGWMYIYZMG-KFWGRROVSA-N
• XLogP: 4.22
• TPSA: 136.55 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7R,8S)-3-[2-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-oxoethyl]-8-benzyl-6-methyl-4-oxo-1,5-dioxonan-7-yl] benzoate?

The IUPAC name of [(3S,6S,7R,8S)-3-[2-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-oxoethyl]-8-benzyl-6-methyl-4-oxo-1,5-dioxonan-7-yl] benzoate (CID 160539021) is [(3S,6S,7R,8S)-3-[2-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-oxoethyl]-8-benzyl-6-methyl-4-oxo-1,5-dioxonan-7-yl] benzoate.

What is the SMILES notation for [(3S,6S,7R,8S)-3-[2-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-oxoethyl]-8-benzyl-6-methyl-4-oxo-1,5-dioxonan-7-yl] benzoate?

The canonical SMILES for [(3S,6S,7R,8S)-3-[2-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-oxoethyl]-8-benzyl-6-methyl-4-oxo-1,5-dioxonan-7-yl] benzoate is COc1ccnc(C(=O)C[C@H]2COC[C@H](Cc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](C)OC2=O)c1OCOC(C)=O.

What is the InChIKey of [(3S,6S,7R,8S)-3-[2-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-oxoethyl]-8-benzyl-6-methyl-4-oxo-1,5-dioxonan-7-yl] benzoate?

The InChIKey is QWNKVGWMYIYZMG-KFWGRROVSA-N. The full InChI is InChI=1S/C33H35NO10/c1-21-30(44-32(37)24-12-8-5-9-13-24)25(16-23-10-6-4-7-11-23)18-40-19-26(33(38)43-21)17-27(36)29-31(42-20-41-22(2)35)28(39-3)14-15-34-29/h4-15,21,25-26,30H,16-20H2,1-3H3/t21-,25-,26-,30-/m0/s1.

What are the key properties of [(3S,6S,7R,8S)-3-[2-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-oxoethyl]-8-benzyl-6-methyl-4-oxo-1,5-dioxonan-7-yl] benzoate?

[(3S,6S,7R,8S)-3-[2-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-oxoethyl]-8-benzyl-6-methyl-4-oxo-1,5-dioxonan-7-yl] benzoate has a molecular weight of 605.64 g/mol, XLogP of 4.22, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,7R,8S)-3-[2-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-oxoethyl]-8-benzyl-6-methyl-4-oxo-1,5-dioxonan-7-yl] benzoate is sourced from PubChem (CID 160539021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).