3-[(dimethylamino)methyl]-5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenol

C24H35NO6 — CID 164613795

About 3-[(dimethylamino)methyl]-5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenol

3-[(dimethylamino)methyl]-5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenol (PubChem CID 164613795) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenol.

Molecular Properties

• Compound Name: 3-[(dimethylamino)methyl]-5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenol
• PubChem CID: 164613795
• Molecular Formula: C24H35NO6
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.25
• IUPAC Name: 3-[(dimethylamino)methyl]-5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenol
• SMILES: C[C@H]1[C@@H](Oc2cc(O)cc(CN(C)C)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C24H35NO6/c1-14-6-7-20-15(2)21(27-18-11-16(13-25(4)5)10-17(26)12-18)28-22-24(20)19(14)8-9-23(3,29-22)30-31-24/h10-12,14-15,19-22,26H,6-9,13H2,1-5H3/t14-,15-,19+,20+,21+,22-,23+,24-/m1/s1
• InChIKey: FYPJCJOCMVPOOE-DFAHMUSMSA-N
• XLogP: 4.04
• TPSA: 69.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(dimethylamino)methyl]-5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenol (CID 164613795) is 3-[(dimethylamino)methyl]-5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenol.

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

The canonical SMILES for 3-[(dimethylamino)methyl]-5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenol is C[C@H]1[C@@H](Oc2cc(O)cc(CN(C)C)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.

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

The InChIKey is FYPJCJOCMVPOOE-DFAHMUSMSA-N. The full InChI is InChI=1S/C24H35NO6/c1-14-6-7-20-15(2)21(27-18-11-16(13-25(4)5)10-17(26)12-18)28-22-24(20)19(14)8-9-23(3,29-22)30-31-24/h10-12,14-15,19-22,26H,6-9,13H2,1-5H3/t14-,15-,19+,20+,21+,22-,23+,24-/m1/s1.

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

3-[(dimethylamino)methyl]-5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenol has a molecular weight of 433.55 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(dimethylamino)methyl]-5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenol is sourced from PubChem (CID 164613795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).