butane;(3S)-7-cyclohexa-1,5-dien-1-yloxy-9-methyl-3-(methylamino)-1,5-dioxonan-2-one;(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate

C29H44N2O9 — CID 144877354

About butane;(3S)-7-cyclohexa-1,5-dien-1-yloxy-9-methyl-3-(methylamino)-1,5-dioxonan-2-one;(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate

butane;(3S)-7-cyclohexa-1,5-dien-1-yloxy-9-methyl-3-(methylamino)-1,5-dioxonan-2-one;(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate (PubChem CID 144877354) has the molecular formula C29H44N2O9 and a molecular weight of 564.68 g/mol. Its IUPAC name is butane;(3S)-7-cyclohexa-1,5-dien-1-yloxy-9-methyl-3-(methylamino)-1,5-dioxonan-2-one;(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate.

Molecular Properties

• Compound Name: butane;(3S)-7-cyclohexa-1,5-dien-1-yloxy-9-methyl-3-(methylamino)-1,5-dioxonan-2-one;(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate
• PubChem CID: 144877354
• Molecular Formula: C29H44N2O9
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.30
• IUPAC Name: butane;(3S)-7-cyclohexa-1,5-dien-1-yloxy-9-methyl-3-(methylamino)-1,5-dioxonan-2-one;(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate
• SMILES: CCCC.CN[C@H]1COCC(OC2=CCCC=C2)CC(C)OC1=O.COc1ccnc(C=O)c1OCOC(C)=O
• InChI: InChI=1S/C15H23NO4.C10H11NO5.C4H10/c1-11-8-13(20-12-6-4-3-5-7-12)9-18-10-14(16-2)15(17)19-11;1-7(13)15-6-16-10-8(5-12)11-4-3-9(10)14-2;1-3-4-2/h4,6-7,11,13-14,16H,3,5,8-10H2,1-2H3;3-5H,6H2,1-2H3;3-4H2,1-2H3/t11?,13?,14-;;/m0../s1
• InChIKey: SLQHVHIUXGBKQX-XTUXLZJWSA-N
• XLogP: 4.15
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;(3S)-7-cyclohexa-1,5-dien-1-yloxy-9-methyl-3-(methylamino)-1,5-dioxonan-2-one;(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate?

The IUPAC name of butane;(3S)-7-cyclohexa-1,5-dien-1-yloxy-9-methyl-3-(methylamino)-1,5-dioxonan-2-one;(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate (CID 144877354) is butane;(3S)-7-cyclohexa-1,5-dien-1-yloxy-9-methyl-3-(methylamino)-1,5-dioxonan-2-one;(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate.

What is the SMILES notation for butane;(3S)-7-cyclohexa-1,5-dien-1-yloxy-9-methyl-3-(methylamino)-1,5-dioxonan-2-one;(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate?

The canonical SMILES for butane;(3S)-7-cyclohexa-1,5-dien-1-yloxy-9-methyl-3-(methylamino)-1,5-dioxonan-2-one;(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate is CCCC.CN[C@H]1COCC(OC2=CCCC=C2)CC(C)OC1=O.COc1ccnc(C=O)c1OCOC(C)=O.

What is the InChIKey of butane;(3S)-7-cyclohexa-1,5-dien-1-yloxy-9-methyl-3-(methylamino)-1,5-dioxonan-2-one;(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate?

The InChIKey is SLQHVHIUXGBKQX-XTUXLZJWSA-N. The full InChI is InChI=1S/C15H23NO4.C10H11NO5.C4H10/c1-11-8-13(20-12-6-4-3-5-7-12)9-18-10-14(16-2)15(17)19-11;1-7(13)15-6-16-10-8(5-12)11-4-3-9(10)14-2;1-3-4-2/h4,6-7,11,13-14,16H,3,5,8-10H2,1-2H3;3-5H,6H2,1-2H3;3-4H2,1-2H3/t11?,13?,14-;;/m0../s1.

What are the key properties of butane;(3S)-7-cyclohexa-1,5-dien-1-yloxy-9-methyl-3-(methylamino)-1,5-dioxonan-2-one;(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate?

butane;(3S)-7-cyclohexa-1,5-dien-1-yloxy-9-methyl-3-(methylamino)-1,5-dioxonan-2-one;(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate has a molecular weight of 564.68 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butane;(3S)-7-cyclohexa-1,5-dien-1-yloxy-9-methyl-3-(methylamino)-1,5-dioxonan-2-one;(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate is sourced from PubChem (CID 144877354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).