1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione

C31H45ClO3 — CID 15927134

About 1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione

1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione (PubChem CID 15927134) has the molecular formula C31H45ClO3 and a molecular weight of 501.15 g/mol. Its IUPAC name is 1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

• Compound Name: 1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione
• PubChem CID: 15927134
• Molecular Formula: C31H45ClO3
• Molecular Weight: 501.15 g/mol
• Exact Mass: 500.31
• IUPAC Name: 1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione
• SMILES: C/C(=C\CC12OC1(CCl)C(=O)c1ccccc1C2=O)CCCC(C)CCCC(C)CCCC(C)C
• InChI: InChI=1S/C31H45ClO3/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-30-28(33)26-17-6-7-18-27(26)29(34)31(30,21-32)35-30/h6-7,17-19,22-24H,8-16,20-21H2,1-5H3/b25-19+
• InChIKey: IQZRDEYKPNMTKJ-NCELDCMTSA-N
• XLogP: 8.59
• TPSA: 46.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.15
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione?

The IUPAC name of 1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione (CID 15927134) is 1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione.

What is the SMILES notation for 1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione?

The canonical SMILES for 1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione is C/C(=C\CC12OC1(CCl)C(=O)c1ccccc1C2=O)CCCC(C)CCCC(C)CCCC(C)C.

What is the InChIKey of 1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione?

The InChIKey is IQZRDEYKPNMTKJ-NCELDCMTSA-N. The full InChI is InChI=1S/C31H45ClO3/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-30-28(33)26-17-6-7-18-27(26)29(34)31(30,21-32)35-30/h6-7,17-19,22-24H,8-16,20-21H2,1-5H3/b25-19+.

What are the key properties of 1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione?

1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 501.15 g/mol, XLogP of 8.59, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 15927134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).