methyl 2-[1-hydroxy-2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)ethyl]-3,7,11-trimethyldodeca-4,10-dienoate

C38H54O5 — CID 54549384

About methyl 2-[1-hydroxy-2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)ethyl]-3,7,11-trimethyldodeca-4,10-dienoate

methyl 2-[1-hydroxy-2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)ethyl]-3,7,11-trimethyldodeca-4,10-dienoate (PubChem CID 54549384) has the molecular formula C38H54O5 and a molecular weight of 590.85 g/mol. Its IUPAC name is methyl 2-[1-hydroxy-2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)ethyl]-3,7,11-trimethyldodeca-4,10-dienoate.

Molecular Properties

• Compound Name: methyl 2-[1-hydroxy-2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)ethyl]-3,7,11-trimethyldodeca-4,10-dienoate
• PubChem CID: 54549384
• Molecular Formula: C38H54O5
• Molecular Weight: 590.85 g/mol
• Exact Mass: 590.40
• IUPAC Name: methyl 2-[1-hydroxy-2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)ethyl]-3,7,11-trimethyldodeca-4,10-dienoate
• SMILES: COC(=O)C(C(C)C=CCC(C)CCC=C(C)C)C(O)CC1(C)CCc2c(C)c(OCc3ccccc3)c(C)c(C)c2O1
• InChI: InChI=1S/C38H54O5/c1-25(2)15-13-16-26(3)17-14-18-27(4)34(37(40)41-9)33(39)23-38(8)22-21-32-30(7)35(28(5)29(6)36(32)43-38)42-24-31-19-11-10-12-20-31/h10-12,14-15,18-20,26-27,33-34,39H,13,16-17,21-24H2,1-9H3
• InChIKey: ZIUXUECLOILUDN-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.85
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-hydroxy-2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)ethyl]-3,7,11-trimethyldodeca-4,10-dienoate?

The IUPAC name of methyl 2-[1-hydroxy-2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)ethyl]-3,7,11-trimethyldodeca-4,10-dienoate (CID 54549384) is methyl 2-[1-hydroxy-2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)ethyl]-3,7,11-trimethyldodeca-4,10-dienoate.

What is the SMILES notation for methyl 2-[1-hydroxy-2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)ethyl]-3,7,11-trimethyldodeca-4,10-dienoate?

The canonical SMILES for methyl 2-[1-hydroxy-2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)ethyl]-3,7,11-trimethyldodeca-4,10-dienoate is COC(=O)C(C(C)C=CCC(C)CCC=C(C)C)C(O)CC1(C)CCc2c(C)c(OCc3ccccc3)c(C)c(C)c2O1.

What is the InChIKey of methyl 2-[1-hydroxy-2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)ethyl]-3,7,11-trimethyldodeca-4,10-dienoate?

The InChIKey is ZIUXUECLOILUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O5/c1-25(2)15-13-16-26(3)17-14-18-27(4)34(37(40)41-9)33(39)23-38(8)22-21-32-30(7)35(28(5)29(6)36(32)43-38)42-24-31-19-11-10-12-20-31/h10-12,14-15,18-20,26-27,33-34,39H,13,16-17,21-24H2,1-9H3.

What are the key properties of methyl 2-[1-hydroxy-2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)ethyl]-3,7,11-trimethyldodeca-4,10-dienoate?

methyl 2-[1-hydroxy-2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)ethyl]-3,7,11-trimethyldodeca-4,10-dienoate has a molecular weight of 590.85 g/mol, XLogP of 8.78, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-hydroxy-2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)ethyl]-3,7,11-trimethyldodeca-4,10-dienoate is sourced from PubChem (CID 54549384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).