[(1S,2S,6S)-4-[(2-hexanoyloxybenzoyl)amino]-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] hexanoate

C27H37NO8 — CID 53310069

About [(1S,2S,6S)-4-[(2-hexanoyloxybenzoyl)amino]-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] hexanoate

[(1S,2S,6S)-4-[(2-hexanoyloxybenzoyl)amino]-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] hexanoate (PubChem CID 53310069) has the molecular formula C27H37NO8 and a molecular weight of 503.59 g/mol. Its IUPAC name is [(1S,2S,6S)-4-[(2-hexanoyloxybenzoyl)amino]-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] hexanoate.

Molecular Properties

• Compound Name: [(1S,2S,6S)-4-[(2-hexanoyloxybenzoyl)amino]-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] hexanoate
• PubChem CID: 53310069
• Molecular Formula: C27H37NO8
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.25
• IUPAC Name: [(1S,2S,6S)-4-[(2-hexanoyloxybenzoyl)amino]-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] hexanoate
• SMILES: CCCCCC(=O)Oc1ccccc1C(=O)NC1=C[C@H](OC(=O)CCCCC)[C@@H]2O[C@@H]2C1(OC)OC
• InChI: InChI=1S/C27H37NO8/c1-5-7-9-15-22(29)34-19-14-12-11-13-18(19)26(31)28-21-17-20(35-23(30)16-10-8-6-2)24-25(36-24)27(21,32-3)33-4/h11-14,17,20,24-25H,5-10,15-16H2,1-4H3,(H,28,31)/t20-,24-,25-/m0/s1
• InChIKey: IOWJGCAECYMOHQ-OPXMRZJTSA-N
• XLogP: 4.05
• TPSA: 112.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S)-4-[(2-hexanoyloxybenzoyl)amino]-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] hexanoate?

The IUPAC name of [(1S,2S,6S)-4-[(2-hexanoyloxybenzoyl)amino]-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] hexanoate (CID 53310069) is [(1S,2S,6S)-4-[(2-hexanoyloxybenzoyl)amino]-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] hexanoate.

What is the SMILES notation for [(1S,2S,6S)-4-[(2-hexanoyloxybenzoyl)amino]-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] hexanoate?

The canonical SMILES for [(1S,2S,6S)-4-[(2-hexanoyloxybenzoyl)amino]-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] hexanoate is CCCCCC(=O)Oc1ccccc1C(=O)NC1=C[C@H](OC(=O)CCCCC)[C@@H]2O[C@@H]2C1(OC)OC.

What is the InChIKey of [(1S,2S,6S)-4-[(2-hexanoyloxybenzoyl)amino]-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] hexanoate?

The InChIKey is IOWJGCAECYMOHQ-OPXMRZJTSA-N. The full InChI is InChI=1S/C27H37NO8/c1-5-7-9-15-22(29)34-19-14-12-11-13-18(19)26(31)28-21-17-20(35-23(30)16-10-8-6-2)24-25(36-24)27(21,32-3)33-4/h11-14,17,20,24-25H,5-10,15-16H2,1-4H3,(H,28,31)/t20-,24-,25-/m0/s1.

What are the key properties of [(1S,2S,6S)-4-[(2-hexanoyloxybenzoyl)amino]-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] hexanoate?

[(1S,2S,6S)-4-[(2-hexanoyloxybenzoyl)amino]-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] hexanoate has a molecular weight of 503.59 g/mol, XLogP of 4.05, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,6S)-4-[(2-hexanoyloxybenzoyl)amino]-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] hexanoate is sourced from PubChem (CID 53310069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).