3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol

C30H46O4 — CID 162855051

About 3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol

3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol (PubChem CID 162855051) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is 3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol.

Molecular Properties

• Compound Name: 3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
• PubChem CID: 162855051
• Molecular Formula: C30H46O4
• Molecular Weight: 470.69 g/mol
• Exact Mass: 470.34
• IUPAC Name: 3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
• SMILES: C=C(C)C1OC23OC1CC(C)C2C1(C)CCC24CC25CCC(O)C(C)(C)C5CCC4C1(C)C3O
• InChI: InChI=1S/C30H46O4/c1-16(2)22-18-14-17(3)23-26(6)12-13-29-15-28(29)11-10-21(31)25(4,5)19(28)8-9-20(29)27(26,7)24(32)30(23,33-18)34-22/h17-24,31-32H,1,8-15H2,2-7H3
• InChIKey: UNNXMCWXOOFOBL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.69
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol?

The IUPAC name of 3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol (CID 162855051) is 3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol.

What is the SMILES notation for 3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol?

The canonical SMILES for 3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol is C=C(C)C1OC23OC1CC(C)C2C1(C)CCC24CC25CCC(O)C(C)(C)C5CCC4C1(C)C3O.

What is the InChIKey of 3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol?

The InChIKey is UNNXMCWXOOFOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4/c1-16(2)22-18-14-17(3)23-26(6)12-13-29-15-28(29)11-10-21(31)25(4,5)19(28)8-9-20(29)27(26,7)24(32)30(23,33-18)34-22/h17-24,31-32H,1,8-15H2,2-7H3.

What are the key properties of 3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol?

3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol has a molecular weight of 470.69 g/mol, XLogP of 5.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol is sourced from PubChem (CID 162855051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).