methyl 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]acetate

C30H40O7 — CID 54458671

About methyl 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]acetate

methyl 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]acetate (PubChem CID 54458671) has the molecular formula C30H40O7 and a molecular weight of 512.64 g/mol. Its IUPAC name is methyl 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]acetate
• PubChem CID: 54458671
• Molecular Formula: C30H40O7
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.28
• IUPAC Name: methyl 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]acetate
• SMILES: CCCc1c(OCCCOc2c(C)c(C)c3c(c2C)CCC(C)(CC(=O)OC)O3)ccc(C(C)=O)c1O
• InChI: InChI=1S/C30H40O7/c1-8-10-24-25(12-11-23(21(5)31)27(24)33)35-15-9-16-36-28-18(2)19(3)29-22(20(28)4)13-14-30(6,37-29)17-26(32)34-7/h11-12,33H,8-10,13-17H2,1-7H3
• InChIKey: XAANJLJXLOOAGI-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]acetate?

The IUPAC name of methyl 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]acetate (CID 54458671) is methyl 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]acetate.

What is the SMILES notation for methyl 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]acetate?

The canonical SMILES for methyl 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]acetate is CCCc1c(OCCCOc2c(C)c(C)c3c(c2C)CCC(C)(CC(=O)OC)O3)ccc(C(C)=O)c1O.

What is the InChIKey of methyl 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]acetate?

The InChIKey is XAANJLJXLOOAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O7/c1-8-10-24-25(12-11-23(21(5)31)27(24)33)35-15-9-16-36-28-18(2)19(3)29-22(20(28)4)13-14-30(6,37-29)17-26(32)34-7/h11-12,33H,8-10,13-17H2,1-7H3.

What are the key properties of methyl 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]acetate?

methyl 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]acetate has a molecular weight of 512.64 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]acetate is sourced from PubChem (CID 54458671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).