5-[13-(1-hydroxy-5-methylhexyl)-3-methyl-5-oxa-14-azatetracyclo[10.2.2.02,6.09,14]hexadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one

C28H41NO5 — CID 162810011

About 5-[13-(1-hydroxy-5-methylhexyl)-3-methyl-5-oxa-14-azatetracyclo[10.2.2.02,6.09,14]hexadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one

5-[13-(1-hydroxy-5-methylhexyl)-3-methyl-5-oxa-14-azatetracyclo[10.2.2.02,6.09,14]hexadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one (PubChem CID 162810011) has the molecular formula C28H41NO5 and a molecular weight of 471.64 g/mol. Its IUPAC name is 5-[13-(1-hydroxy-5-methylhexyl)-3-methyl-5-oxa-14-azatetracyclo[10.2.2.02,6.09,14]hexadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one.

Molecular Properties

• Compound Name: 5-[13-(1-hydroxy-5-methylhexyl)-3-methyl-5-oxa-14-azatetracyclo[10.2.2.02,6.09,14]hexadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
• PubChem CID: 162810011
• Molecular Formula: C28H41NO5
• Molecular Weight: 471.64 g/mol
• Exact Mass: 471.30
• IUPAC Name: 5-[13-(1-hydroxy-5-methylhexyl)-3-methyl-5-oxa-14-azatetracyclo[10.2.2.02,6.09,14]hexadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
• SMILES: COC1=C(C)C(=O)OC1=C1OC2=CCC3CCC4CCC(C2C1C)N3C4C(O)CCCC(C)C
• InChI: InChI=1S/C28H41NO5/c1-15(2)7-6-8-21(30)24-18-9-11-19-12-14-22-23(20(13-10-18)29(19)24)16(3)26(33-22)27-25(32-5)17(4)28(31)34-27/h14-16,18-21,23-24,30H,6-13H2,1-5H3
• InChIKey: SWKIBYOFRNTIGC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.64
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[13-(1-hydroxy-5-methylhexyl)-3-methyl-5-oxa-14-azatetracyclo[10.2.2.02,6.09,14]hexadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?

The IUPAC name of 5-[13-(1-hydroxy-5-methylhexyl)-3-methyl-5-oxa-14-azatetracyclo[10.2.2.02,6.09,14]hexadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one (CID 162810011) is 5-[13-(1-hydroxy-5-methylhexyl)-3-methyl-5-oxa-14-azatetracyclo[10.2.2.02,6.09,14]hexadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one.

What is the SMILES notation for 5-[13-(1-hydroxy-5-methylhexyl)-3-methyl-5-oxa-14-azatetracyclo[10.2.2.02,6.09,14]hexadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?

The canonical SMILES for 5-[13-(1-hydroxy-5-methylhexyl)-3-methyl-5-oxa-14-azatetracyclo[10.2.2.02,6.09,14]hexadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one is COC1=C(C)C(=O)OC1=C1OC2=CCC3CCC4CCC(C2C1C)N3C4C(O)CCCC(C)C.

What is the InChIKey of 5-[13-(1-hydroxy-5-methylhexyl)-3-methyl-5-oxa-14-azatetracyclo[10.2.2.02,6.09,14]hexadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?

The InChIKey is SWKIBYOFRNTIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO5/c1-15(2)7-6-8-21(30)24-18-9-11-19-12-14-22-23(20(13-10-18)29(19)24)16(3)26(33-22)27-25(32-5)17(4)28(31)34-27/h14-16,18-21,23-24,30H,6-13H2,1-5H3.

What are the key properties of 5-[13-(1-hydroxy-5-methylhexyl)-3-methyl-5-oxa-14-azatetracyclo[10.2.2.02,6.09,14]hexadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?

5-[13-(1-hydroxy-5-methylhexyl)-3-methyl-5-oxa-14-azatetracyclo[10.2.2.02,6.09,14]hexadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one has a molecular weight of 471.64 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[13-(1-hydroxy-5-methylhexyl)-3-methyl-5-oxa-14-azatetracyclo[10.2.2.02,6.09,14]hexadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one is sourced from PubChem (CID 162810011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).