[2-(hydroxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methanol

C40H58O10 — CID 11592827

About [2-(hydroxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methanol

[2-(hydroxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methanol (PubChem CID 11592827) has the molecular formula C40H58O10 and a molecular weight of 698.89 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methanol.

Molecular Properties

• Compound Name: [2-(hydroxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methanol
• PubChem CID: 11592827
• Molecular Formula: C40H58O10
• Molecular Weight: 698.89 g/mol
• Exact Mass: 698.40
• IUPAC Name: [2-(hydroxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methanol
• SMILES: C[C@H]1[C@@H](Cc2cc(CO)c(CO)cc2C[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C40H58O10/c1-21-7-9-31-23(3)33(43-35-39(31)29(21)11-13-37(5,45-35)47-49-39)17-25-15-27(19-41)28(20-42)16-26(25)18-34-24(4)32-10-8-22(2)30-12-14-38(6)46-36(44-34)40(30,32)50-48-38/h15-16,21-24,29-36,41-42H,7-14,17-20H2,1-6H3/t21-,22-,23-,24-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39-,40-/m1/s1
• InChIKey: BPMJURQYLSKLOI-JQZOAKIHSA-N
• XLogP: 6.26
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.89
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methanol?

The IUPAC name of [2-(hydroxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methanol (CID 11592827) is [2-(hydroxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methanol.

What is the SMILES notation for [2-(hydroxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methanol?

The canonical SMILES for [2-(hydroxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methanol is C[C@H]1[C@@H](Cc2cc(CO)c(CO)cc2C[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)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 [2-(hydroxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methanol?

The InChIKey is BPMJURQYLSKLOI-JQZOAKIHSA-N. The full InChI is InChI=1S/C40H58O10/c1-21-7-9-31-23(3)33(43-35-39(31)29(21)11-13-37(5,45-35)47-49-39)17-25-15-27(19-41)28(20-42)16-26(25)18-34-24(4)32-10-8-22(2)30-12-14-38(6)46-36(44-34)40(30,32)50-48-38/h15-16,21-24,29-36,41-42H,7-14,17-20H2,1-6H3/t21-,22-,23-,24-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39-,40-/m1/s1.

What are the key properties of [2-(hydroxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methanol?

[2-(hydroxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methanol has a molecular weight of 698.89 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(hydroxymethyl)-4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phenyl]methanol is sourced from PubChem (CID 11592827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).