[(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

C30H35NO8 — CID 160794054

About [(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

[(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (PubChem CID 160794054) has the molecular formula C30H35NO8 and a molecular weight of 537.61 g/mol. Its IUPAC name is [(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
• PubChem CID: 160794054
• Molecular Formula: C30H35NO8
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.24
• IUPAC Name: [(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
• SMILES: COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc2ccc3ccccc3c2)C(C)C)c1OCOC(C)=O
• InChI: InChI=1S/C30H35NO8/c1-18(2)28(39-24-12-11-22-9-7-8-10-23(22)16-24)20(4)38-30(34)19(3)15-25(33)27-29(37-17-36-21(5)32)26(35-6)13-14-31-27/h7-14,16,18-20,28H,15,17H2,1-6H3/t19-,20+,28-/m1/s1
• InChIKey: SCEXKWQPJAWIMS-NKQBKRSGSA-N
• XLogP: 5.39
• TPSA: 110.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

The IUPAC name of [(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (CID 160794054) is [(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.

What is the SMILES notation for [(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

The canonical SMILES for [(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc2ccc3ccccc3c2)C(C)C)c1OCOC(C)=O.

What is the InChIKey of [(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

The InChIKey is SCEXKWQPJAWIMS-NKQBKRSGSA-N. The full InChI is InChI=1S/C30H35NO8/c1-18(2)28(39-24-12-11-22-9-7-8-10-23(22)16-24)20(4)38-30(34)19(3)15-25(33)27-29(37-17-36-21(5)32)26(35-6)13-14-31-27/h7-14,16,18-20,28H,15,17H2,1-6H3/t19-,20+,28-/m1/s1.

What are the key properties of [(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

[(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate has a molecular weight of 537.61 g/mol, XLogP of 5.39, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 160794054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).