(3S)-3-hydroxy-2-methylidene-4-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanenitrile

C20H29NO5 — CID 53329655

About (3S)-3-hydroxy-2-methylidene-4-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanenitrile

(3S)-3-hydroxy-2-methylidene-4-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanenitrile (PubChem CID 53329655) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is (3S)-3-hydroxy-2-methylidene-4-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanenitrile.

Molecular Properties

• Compound Name: (3S)-3-hydroxy-2-methylidene-4-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanenitrile
• PubChem CID: 53329655
• Molecular Formula: C20H29NO5
• Molecular Weight: 363.45 g/mol
• Exact Mass: 363.20
• IUPAC Name: (3S)-3-hydroxy-2-methylidene-4-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanenitrile
• SMILES: C=C(C#N)[C@@H](O)C[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3
• InChI: InChI=1S/C20H29NO5/c1-11-5-6-15-13(3)17(9-16(22)12(2)10-21)23-18-20(15)14(11)7-8-19(4,24-18)25-26-20/h11,13-18,22H,2,5-9H2,1,3-4H3/t11-,13-,14?,15+,16+,17-,18-,19+,20?/m1/s1
• InChIKey: RZGGXGIICUEADL-AKUDOVSBSA-N
• XLogP: 3.07
• TPSA: 80.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.45
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-2-methylidene-4-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanenitrile?

The IUPAC name of (3S)-3-hydroxy-2-methylidene-4-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanenitrile (CID 53329655) is (3S)-3-hydroxy-2-methylidene-4-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanenitrile.

What is the SMILES notation for (3S)-3-hydroxy-2-methylidene-4-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanenitrile?

The canonical SMILES for (3S)-3-hydroxy-2-methylidene-4-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanenitrile is C=C(C#N)[C@@H](O)C[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3.

What is the InChIKey of (3S)-3-hydroxy-2-methylidene-4-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanenitrile?

The InChIKey is RZGGXGIICUEADL-AKUDOVSBSA-N. The full InChI is InChI=1S/C20H29NO5/c1-11-5-6-15-13(3)17(9-16(22)12(2)10-21)23-18-20(15)14(11)7-8-19(4,24-18)25-26-20/h11,13-18,22H,2,5-9H2,1,3-4H3/t11-,13-,14?,15+,16+,17-,18-,19+,20?/m1/s1.

What are the key properties of (3S)-3-hydroxy-2-methylidene-4-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanenitrile?

(3S)-3-hydroxy-2-methylidene-4-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanenitrile has a molecular weight of 363.45 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-hydroxy-2-methylidene-4-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanenitrile is sourced from PubChem (CID 53329655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).