(5Z)-5-[(1S,4R)-9-[(1S)-1-hydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one

C22H29NO6 — CID 46889718

About (5Z)-5-[(1S,4R)-9-[(1S)-1-hydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one

(5Z)-5-[(1S,4R)-9-[(1S)-1-hydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one (PubChem CID 46889718) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is (5Z)-5-[(1S,4R)-9-[(1S)-1-hydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one.

Molecular Properties

• Compound Name: (5Z)-5-[(1S,4R)-9-[(1S)-1-hydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
• PubChem CID: 46889718
• Molecular Formula: C22H29NO6
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.20
• IUPAC Name: (5Z)-5-[(1S,4R)-9-[(1S)-1-hydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
• SMILES: CCC[C@H](O)C12C3CC4C5C(C)/C(=C6/OC(=O)C(C)=C6OC)OC5(O3)C1CCN42
• InChI: InChI=1S/C22H29NO6/c1-5-6-14(24)21-13-7-8-23(21)12-9-15(21)28-22(13)16(12)10(2)18(29-22)19-17(26-4)11(3)20(25)27-19/h10,12-16,24H,5-9H2,1-4H3/b19-18-/t10?,12?,13?,14-,15?,16?,21?,22?/m0/s1
• InChIKey: BJDOEQCQNLBDBQ-NHWZGTTKSA-N
• XLogP: 2.06
• TPSA: 77.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1S,4R)-9-[(1S)-1-hydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one?

The IUPAC name of (5Z)-5-[(1S,4R)-9-[(1S)-1-hydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one (CID 46889718) is (5Z)-5-[(1S,4R)-9-[(1S)-1-hydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one.

What is the SMILES notation for (5Z)-5-[(1S,4R)-9-[(1S)-1-hydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one?

The canonical SMILES for (5Z)-5-[(1S,4R)-9-[(1S)-1-hydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one is CCC[C@H](O)C12C3CC4C5C(C)/C(=C6/OC(=O)C(C)=C6OC)OC5(O3)C1CCN42.

What is the InChIKey of (5Z)-5-[(1S,4R)-9-[(1S)-1-hydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one?

The InChIKey is BJDOEQCQNLBDBQ-NHWZGTTKSA-N. The full InChI is InChI=1S/C22H29NO6/c1-5-6-14(24)21-13-7-8-23(21)12-9-15(21)28-22(13)16(12)10(2)18(29-22)19-17(26-4)11(3)20(25)27-19/h10,12-16,24H,5-9H2,1-4H3/b19-18-/t10?,12?,13?,14-,15?,16?,21?,22?/m0/s1.

What are the key properties of (5Z)-5-[(1S,4R)-9-[(1S)-1-hydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one?

(5Z)-5-[(1S,4R)-9-[(1S)-1-hydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one has a molecular weight of 403.48 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(1S,4R)-9-[(1S)-1-hydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one is sourced from PubChem (CID 46889718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).