1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate

C39H66O5 — CID 155713388

About 1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate

1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate (PubChem CID 155713388) has the molecular formula C39H66O5 and a molecular weight of 614.95 g/mol. Its IUPAC name is 1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate.

Molecular Properties

• Compound Name: 1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate
• PubChem CID: 155713388
• Molecular Formula: C39H66O5
• Molecular Weight: 614.95 g/mol
• Exact Mass: 614.49
• IUPAC Name: 1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate
• SMILES: COC(=O)C(C)(C)CC(C)(C)C(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C39H66O5/c1-26(2)17-14-18-27(3)19-15-20-28(4)21-16-23-39(12)24-22-32-31(7)33(29(5)30(6)34(32)44-39)43-36(41)38(10,11)25-37(8,9)35(40)42-13/h26-28H,14-25H2,1-13H3/t27?,28?,39-/m0/s1
• InChIKey: VCXTXPJJHWHWSB-NBAMZFERSA-N
• XLogP: 10.66
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.95
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate?

The IUPAC name of 1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate (CID 155713388) is 1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate.

What is the SMILES notation for 1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate?

The canonical SMILES for 1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate is COC(=O)C(C)(C)CC(C)(C)C(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2.

What is the InChIKey of 1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate?

The InChIKey is VCXTXPJJHWHWSB-NBAMZFERSA-N. The full InChI is InChI=1S/C39H66O5/c1-26(2)17-14-18-27(3)19-15-20-28(4)21-16-23-39(12)24-22-32-31(7)33(29(5)30(6)34(32)44-39)43-36(41)38(10,11)25-37(8,9)35(40)42-13/h26-28H,14-25H2,1-13H3/t27?,28?,39-/m0/s1.

What are the key properties of 1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate?

1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate has a molecular weight of 614.95 g/mol, XLogP of 10.66, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate is sourced from PubChem (CID 155713388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).