2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene

C40H60O3 — CID 70800724

About 2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene

2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene (PubChem CID 70800724) has the molecular formula C40H60O3 and a molecular weight of 588.92 g/mol. Its IUPAC name is 2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene.

Molecular Properties

• Compound Name: 2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene
• PubChem CID: 70800724
• Molecular Formula: C40H60O3
• Molecular Weight: 588.92 g/mol
• Exact Mass: 588.45
• IUPAC Name: 2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene
• SMILES: CC1(C)CC(OCc2ccccc2)C2(C)CCC3(C)C(=CCC4C5(C)CCC6OC(C)(C)OCC6(C)C5CCC43C)C2C1
• InChI: InChI=1S/C40H60O3/c1-34(2)23-29-28-15-16-31-37(6)19-18-32-38(7,26-42-35(3,4)43-32)30(37)17-20-40(31,9)39(28,8)22-21-36(29,5)33(24-34)41-25-27-13-11-10-12-14-27/h10-15,29-33H,16-26H2,1-9H3
• InChIKey: OELJRYMSTRMUOU-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.92
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	0
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 2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene?

The IUPAC name of 2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene (CID 70800724) is 2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene.

What is the SMILES notation for 2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene?

The canonical SMILES for 2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene is CC1(C)CC(OCc2ccccc2)C2(C)CCC3(C)C(=CCC4C5(C)CCC6OC(C)(C)OCC6(C)C5CCC43C)C2C1.

What is the InChIKey of 2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene?

The InChIKey is OELJRYMSTRMUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60O3/c1-34(2)23-29-28-15-16-31-37(6)19-18-32-38(7,26-42-35(3,4)43-32)30(37)17-20-40(31,9)39(28,8)22-21-36(29,5)33(24-34)41-25-27-13-11-10-12-14-27/h10-15,29-33H,16-26H2,1-9H3.

What are the key properties of 2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene?

2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene has a molecular weight of 588.92 g/mol, XLogP of 10.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene is sourced from PubChem (CID 70800724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).