6-[1-[3-[6-[2-chloro-3-methoxy-5-(6-methoxy-2-methylhexa-2,4-dienyl)phenyl]-5-methyl-3-oxohexyl]-3-methyloxiran-2-yl]ethyl]-4-hydroxy-1,3-oxazinan-2-one

C31H44ClNO7 — CID 123658898

About 6-[1-[3-[6-[2-chloro-3-methoxy-5-(6-methoxy-2-methylhexa-2,4-dienyl)phenyl]-5-methyl-3-oxohexyl]-3-methyloxiran-2-yl]ethyl]-4-hydroxy-1,3-oxazinan-2-one

6-[1-[3-[6-[2-chloro-3-methoxy-5-(6-methoxy-2-methylhexa-2,4-dienyl)phenyl]-5-methyl-3-oxohexyl]-3-methyloxiran-2-yl]ethyl]-4-hydroxy-1,3-oxazinan-2-one (PubChem CID 123658898) has the molecular formula C31H44ClNO7 and a molecular weight of 578.15 g/mol. Its IUPAC name is 6-[1-[3-[6-[2-chloro-3-methoxy-5-(6-methoxy-2-methylhexa-2,4-dienyl)phenyl]-5-methyl-3-oxohexyl]-3-methyloxiran-2-yl]ethyl]-4-hydroxy-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 6-[1-[3-[6-[2-chloro-3-methoxy-5-(6-methoxy-2-methylhexa-2,4-dienyl)phenyl]-5-methyl-3-oxohexyl]-3-methyloxiran-2-yl]ethyl]-4-hydroxy-1,3-oxazinan-2-one
• PubChem CID: 123658898
• Molecular Formula: C31H44ClNO7
• Molecular Weight: 578.15 g/mol
• Exact Mass: 577.28
• IUPAC Name: 6-[1-[3-[6-[2-chloro-3-methoxy-5-(6-methoxy-2-methylhexa-2,4-dienyl)phenyl]-5-methyl-3-oxohexyl]-3-methyloxiran-2-yl]ethyl]-4-hydroxy-1,3-oxazinan-2-one
• SMILES: COCC=CC=C(C)Cc1cc(CC(C)CC(=O)CCC2(C)OC2C(C)C2CC(O)NC(=O)O2)c(Cl)c(OC)c1
• InChI: InChI=1S/C31H44ClNO7/c1-19(9-7-8-12-37-5)13-22-16-23(28(32)26(17-22)38-6)14-20(2)15-24(34)10-11-31(4)29(40-31)21(3)25-18-27(35)33-30(36)39-25/h7-9,16-17,20-21,25,27,29,35H,10-15,18H2,1-6H3,(H,33,36)
• InChIKey: ZRERNBHKHFVIPD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.15
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-[6-[2-chloro-3-methoxy-5-(6-methoxy-2-methylhexa-2,4-dienyl)phenyl]-5-methyl-3-oxohexyl]-3-methyloxiran-2-yl]ethyl]-4-hydroxy-1,3-oxazinan-2-one?

The IUPAC name of 6-[1-[3-[6-[2-chloro-3-methoxy-5-(6-methoxy-2-methylhexa-2,4-dienyl)phenyl]-5-methyl-3-oxohexyl]-3-methyloxiran-2-yl]ethyl]-4-hydroxy-1,3-oxazinan-2-one (CID 123658898) is 6-[1-[3-[6-[2-chloro-3-methoxy-5-(6-methoxy-2-methylhexa-2,4-dienyl)phenyl]-5-methyl-3-oxohexyl]-3-methyloxiran-2-yl]ethyl]-4-hydroxy-1,3-oxazinan-2-one.

What is the SMILES notation for 6-[1-[3-[6-[2-chloro-3-methoxy-5-(6-methoxy-2-methylhexa-2,4-dienyl)phenyl]-5-methyl-3-oxohexyl]-3-methyloxiran-2-yl]ethyl]-4-hydroxy-1,3-oxazinan-2-one?

The canonical SMILES for 6-[1-[3-[6-[2-chloro-3-methoxy-5-(6-methoxy-2-methylhexa-2,4-dienyl)phenyl]-5-methyl-3-oxohexyl]-3-methyloxiran-2-yl]ethyl]-4-hydroxy-1,3-oxazinan-2-one is COCC=CC=C(C)Cc1cc(CC(C)CC(=O)CCC2(C)OC2C(C)C2CC(O)NC(=O)O2)c(Cl)c(OC)c1.

What is the InChIKey of 6-[1-[3-[6-[2-chloro-3-methoxy-5-(6-methoxy-2-methylhexa-2,4-dienyl)phenyl]-5-methyl-3-oxohexyl]-3-methyloxiran-2-yl]ethyl]-4-hydroxy-1,3-oxazinan-2-one?

The InChIKey is ZRERNBHKHFVIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClNO7/c1-19(9-7-8-12-37-5)13-22-16-23(28(32)26(17-22)38-6)14-20(2)15-24(34)10-11-31(4)29(40-31)21(3)25-18-27(35)33-30(36)39-25/h7-9,16-17,20-21,25,27,29,35H,10-15,18H2,1-6H3,(H,33,36).

What are the key properties of 6-[1-[3-[6-[2-chloro-3-methoxy-5-(6-methoxy-2-methylhexa-2,4-dienyl)phenyl]-5-methyl-3-oxohexyl]-3-methyloxiran-2-yl]ethyl]-4-hydroxy-1,3-oxazinan-2-one?

6-[1-[3-[6-[2-chloro-3-methoxy-5-(6-methoxy-2-methylhexa-2,4-dienyl)phenyl]-5-methyl-3-oxohexyl]-3-methyloxiran-2-yl]ethyl]-4-hydroxy-1,3-oxazinan-2-one has a molecular weight of 578.15 g/mol, XLogP of 5.57, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[3-[6-[2-chloro-3-methoxy-5-(6-methoxy-2-methylhexa-2,4-dienyl)phenyl]-5-methyl-3-oxohexyl]-3-methyloxiran-2-yl]ethyl]-4-hydroxy-1,3-oxazinan-2-one is sourced from PubChem (CID 123658898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).