[2-[2-[(3R,8S,9S,10S)-9-cyclopentyloxy-10-methyl-2-oxo-8-phenoxyoxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

C32H41NO9 — CID 159427878

About [2-[2-[(3R,8S,9S,10S)-9-cyclopentyloxy-10-methyl-2-oxo-8-phenoxyoxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

[2-[2-[(3R,8S,9S,10S)-9-cyclopentyloxy-10-methyl-2-oxo-8-phenoxyoxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (PubChem CID 159427878) has the molecular formula C32H41NO9 and a molecular weight of 583.68 g/mol. Its IUPAC name is [2-[2-[(3R,8S,9S,10S)-9-cyclopentyloxy-10-methyl-2-oxo-8-phenoxyoxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

Molecular Properties

• Compound Name: [2-[2-[(3R,8S,9S,10S)-9-cyclopentyloxy-10-methyl-2-oxo-8-phenoxyoxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
• PubChem CID: 159427878
• Molecular Formula: C32H41NO9
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.28
• IUPAC Name: [2-[2-[(3R,8S,9S,10S)-9-cyclopentyloxy-10-methyl-2-oxo-8-phenoxyoxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
• SMILES: COc1ccnc(C(=O)C[C@H]2CCCC[C@H](Oc3ccccc3)[C@@H](OC3CCCC3)[C@H](C)OC2=O)c1OCOC(C)=O
• InChI: InChI=1S/C32H41NO9/c1-21-30(42-25-14-8-9-15-25)28(41-24-12-5-4-6-13-24)16-10-7-11-23(32(36)40-21)19-26(35)29-31(39-20-38-22(2)34)27(37-3)17-18-33-29/h4-6,12-13,17-18,21,23,25,28,30H,7-11,14-16,19-20H2,1-3H3/t21-,23+,28-,30-/m0/s1
• InChIKey: LQPGUPPFVGJQNP-BLVCEZCHSA-N
• XLogP: 5.46
• TPSA: 119.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
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-[2-[(3R,8S,9S,10S)-9-cyclopentyloxy-10-methyl-2-oxo-8-phenoxyoxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The IUPAC name of [2-[2-[(3R,8S,9S,10S)-9-cyclopentyloxy-10-methyl-2-oxo-8-phenoxyoxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (CID 159427878) is [2-[2-[(3R,8S,9S,10S)-9-cyclopentyloxy-10-methyl-2-oxo-8-phenoxyoxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

What is the SMILES notation for [2-[2-[(3R,8S,9S,10S)-9-cyclopentyloxy-10-methyl-2-oxo-8-phenoxyoxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The canonical SMILES for [2-[2-[(3R,8S,9S,10S)-9-cyclopentyloxy-10-methyl-2-oxo-8-phenoxyoxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)C[C@H]2CCCC[C@H](Oc3ccccc3)[C@@H](OC3CCCC3)[C@H](C)OC2=O)c1OCOC(C)=O.

What is the InChIKey of [2-[2-[(3R,8S,9S,10S)-9-cyclopentyloxy-10-methyl-2-oxo-8-phenoxyoxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The InChIKey is LQPGUPPFVGJQNP-BLVCEZCHSA-N. The full InChI is InChI=1S/C32H41NO9/c1-21-30(42-25-14-8-9-15-25)28(41-24-12-5-4-6-13-24)16-10-7-11-23(32(36)40-21)19-26(35)29-31(39-20-38-22(2)34)27(37-3)17-18-33-29/h4-6,12-13,17-18,21,23,25,28,30H,7-11,14-16,19-20H2,1-3H3/t21-,23+,28-,30-/m0/s1.

What are the key properties of [2-[2-[(3R,8S,9S,10S)-9-cyclopentyloxy-10-methyl-2-oxo-8-phenoxyoxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

[2-[2-[(3R,8S,9S,10S)-9-cyclopentyloxy-10-methyl-2-oxo-8-phenoxyoxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate has a molecular weight of 583.68 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(3R,8S,9S,10S)-9-cyclopentyloxy-10-methyl-2-oxo-8-phenoxyoxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 159427878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).