(1S,14R)-1,8,14,18,18-pentamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-8,17-diol

C29H48O3 — CID 142106923

About (1S,14R)-1,8,14,18,18-pentamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-8,17-diol

(1S,14R)-1,8,14,18,18-pentamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-8,17-diol (PubChem CID 142106923) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (1S,14R)-1,8,14,18,18-pentamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-8,17-diol.

Molecular Properties

• Compound Name: (1S,14R)-1,8,14,18,18-pentamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-8,17-diol
• PubChem CID: 142106923
• Molecular Formula: C29H48O3
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.36
• IUPAC Name: (1S,14R)-1,8,14,18,18-pentamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-8,17-diol
• SMILES: CC(C)=CC1CC(C)(O)C2C(CC3C2CCC2[C@@]3(C)CCC3C(C)(C)C(O)CC[C@@]32C)O1
• InChI: InChI=1S/C29H48O3/c1-17(2)14-18-16-29(7,31)25-19-8-9-23-27(5,20(19)15-21(25)32-18)12-10-22-26(3,4)24(30)11-13-28(22,23)6/h14,18-25,30-31H,8-13,15-16H2,1-7H3/t18?,19?,20?,21?,22?,23?,24?,25?,27-,28-,29?/m0/s1
• InChIKey: RIFDRALBTPSBAE-BQIDWRNCSA-N
• XLogP: 6.13
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.70
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,14R)-1,8,14,18,18-pentamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-8,17-diol?

The IUPAC name of (1S,14R)-1,8,14,18,18-pentamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-8,17-diol (CID 142106923) is (1S,14R)-1,8,14,18,18-pentamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-8,17-diol.

What is the SMILES notation for (1S,14R)-1,8,14,18,18-pentamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-8,17-diol?

The canonical SMILES for (1S,14R)-1,8,14,18,18-pentamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-8,17-diol is CC(C)=CC1CC(C)(O)C2C(CC3C2CCC2[C@@]3(C)CCC3C(C)(C)C(O)CC[C@@]32C)O1.

What is the InChIKey of (1S,14R)-1,8,14,18,18-pentamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-8,17-diol?

The InChIKey is RIFDRALBTPSBAE-BQIDWRNCSA-N. The full InChI is InChI=1S/C29H48O3/c1-17(2)14-18-16-29(7,31)25-19-8-9-23-27(5,20(19)15-21(25)32-18)12-10-22-26(3,4)24(30)11-13-28(22,23)6/h14,18-25,30-31H,8-13,15-16H2,1-7H3/t18?,19?,20?,21?,22?,23?,24?,25?,27-,28-,29?/m0/s1.

What are the key properties of (1S,14R)-1,8,14,18,18-pentamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-8,17-diol?

(1S,14R)-1,8,14,18,18-pentamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-8,17-diol has a molecular weight of 444.70 g/mol, XLogP of 6.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,14R)-1,8,14,18,18-pentamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-8,17-diol is sourced from PubChem (CID 142106923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).