(1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol

C20H33ClO — CID 101021524

About (1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol

(1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol (PubChem CID 101021524) has the molecular formula C20H33ClO and a molecular weight of 324.94 g/mol. Its IUPAC name is (1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol.

Molecular Properties

• Compound Name: (1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
• PubChem CID: 101021524
• Molecular Formula: C20H33ClO
• Molecular Weight: 324.94 g/mol
• Exact Mass: 324.22
• IUPAC Name: (1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
• SMILES: CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CCl)C3
• InChI: InChI=1S/C20H33ClO/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,22H,4-13H2,1-3H3/t14-,15-,16+,18-,19+,20+/m1/s1
• InChIKey: BOHSULPVIZQJSM-URTLRTLISA-N
• XLogP: 5.39
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	324.94
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol?

The IUPAC name of (1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol (CID 101021524) is (1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol.

What is the SMILES notation for (1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol?

The canonical SMILES for (1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol is CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CCl)C3.

What is the InChIKey of (1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol?

The InChIKey is BOHSULPVIZQJSM-URTLRTLISA-N. The full InChI is InChI=1S/C20H33ClO/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,22H,4-13H2,1-3H3/t14-,15-,16+,18-,19+,20+/m1/s1.

What are the key properties of (1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol?

(1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol has a molecular weight of 324.94 g/mol, XLogP of 5.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol is sourced from PubChem (CID 101021524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).