(6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione

C₁₇H₂₅NO₄ — CID 143558519

About (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione

(6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione (PubChem CID 143558519) has the molecular formula C₁₇H₂₅NO₄ and a molecular weight of 307.39 g/mol. Its IUPAC name is (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione.

Molecular Properties

• Compound Name: (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione
• PubChem CID: 143558519
• Molecular Formula: C₁₇H₂₅NO₄
• Molecular Weight: 307.39 g/mol
• Exact Mass: 307.18
• IUPAC Name: (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione
• SMILES: CCCC1C[C@]2(C)OC(=O)C2([C@H](O)C2C=CCCC2)NC1=O
• InChI: InChI=1S/C17H25NO4/c1-3-7-12-10-16(2)17(15(21)22-16,18-14(12)20)13(19)11-8-5-4-6-9-11/h5,8,11-13,19H,3-4,6-7,9-10H2,1-2H3,(H,18,20)/t11?,12?,13-,16+,17?/m1/s1
• InChIKey: BIHVIGJZNNPVHH-LGKJTXGJSA-N
• XLogP: 1.69
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.39
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione?

The IUPAC name of (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione (CID 143558519) is (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione.

What is the SMILES notation for (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione?

The canonical SMILES for (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione is CCCC1C[C@]2(C)OC(=O)C2([C@H](O)C2C=CCCC2)NC1=O.

What is the InChIKey of (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione?

The InChIKey is BIHVIGJZNNPVHH-LGKJTXGJSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-7-12-10-16(2)17(15(21)22-16,18-14(12)20)13(19)11-8-5-4-6-9-11/h5,8,11-13,19H,3-4,6-7,9-10H2,1-2H3,(H,18,20)/t11?,12?,13-,16+,17?/m1/s1.

What are the key properties of (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione?

(6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione has a molecular weight of 307.39 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione is sourced from PubChem (CID 143558519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143558519 — identifiers, structure, computed properties (public domain)

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