methyl 3-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-(methoxymethoxy)benzoate

C30H46O6 — CID 52912705

About methyl 3-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-(methoxymethoxy)benzoate

methyl 3-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-(methoxymethoxy)benzoate (PubChem CID 52912705) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is methyl 3-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-(methoxymethoxy)benzoate.

Molecular Properties

• Compound Name: methyl 3-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-(methoxymethoxy)benzoate
• PubChem CID: 52912705
• Molecular Formula: C30H46O6
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.33
• IUPAC Name: methyl 3-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-(methoxymethoxy)benzoate
• SMILES: COCOc1ccc(C(=O)OC)cc1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O
• InChI: InChI=1S/C30H46O6/c1-22(11-9-13-24(3)15-19-28(31)30(4,5)33)10-8-12-23(2)14-16-25-20-26(29(32)35-7)17-18-27(25)36-21-34-6/h10,13-14,17-18,20,28,31,33H,8-9,11-12,15-16,19,21H2,1-7H3/b22-10+,23-14+,24-13+/t28-/m1/s1
• InChIKey: GIEFUJAHGJYYQI-YSYWSWINSA-N
• XLogP: 6.31
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-(methoxymethoxy)benzoate?

The IUPAC name of methyl 3-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-(methoxymethoxy)benzoate (CID 52912705) is methyl 3-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-(methoxymethoxy)benzoate.

What is the SMILES notation for methyl 3-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-(methoxymethoxy)benzoate?

The canonical SMILES for methyl 3-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-(methoxymethoxy)benzoate is COCOc1ccc(C(=O)OC)cc1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O.

What is the InChIKey of methyl 3-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-(methoxymethoxy)benzoate?

The InChIKey is GIEFUJAHGJYYQI-YSYWSWINSA-N. The full InChI is InChI=1S/C30H46O6/c1-22(11-9-13-24(3)15-19-28(31)30(4,5)33)10-8-12-23(2)14-16-25-20-26(29(32)35-7)17-18-27(25)36-21-34-6/h10,13-14,17-18,20,28,31,33H,8-9,11-12,15-16,19,21H2,1-7H3/b22-10+,23-14+,24-13+/t28-/m1/s1.

What are the key properties of methyl 3-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-(methoxymethoxy)benzoate?

methyl 3-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-(methoxymethoxy)benzoate has a molecular weight of 502.69 g/mol, XLogP of 6.31, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-(methoxymethoxy)benzoate is sourced from PubChem (CID 52912705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).