(Z,3S,7S,10R)-2-(3-bromophenyl)-3-hydroxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-5-one

C33H47BrO7 — CID 118123345

About (Z,3S,7S,10R)-2-(3-bromophenyl)-3-hydroxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-5-one

(Z,3S,7S,10R)-2-(3-bromophenyl)-3-hydroxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-5-one (PubChem CID 118123345) has the molecular formula C33H47BrO7 and a molecular weight of 635.64 g/mol. Its IUPAC name is (Z,3S,7S,10R)-2-(3-bromophenyl)-3-hydroxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-5-one.

Molecular Properties

• Compound Name: (Z,3S,7S,10R)-2-(3-bromophenyl)-3-hydroxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-5-one
• PubChem CID: 118123345
• Molecular Formula: C33H47BrO7
• Molecular Weight: 635.64 g/mol
• Exact Mass: 634.25
• IUPAC Name: (Z,3S,7S,10R)-2-(3-bromophenyl)-3-hydroxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-5-one
• SMILES: CC[C@H](/C=C(/C)[C@H](CC(=O)C[C@H](O)C(C)(C)c1cccc(Br)c1)OCc1ccc(OC)cc1)COCOCCOC
• InChI: InChI=1S/C33H47BrO7/c1-7-25(21-40-23-39-16-15-37-5)17-24(2)31(41-22-26-11-13-30(38-6)14-12-26)19-29(35)20-32(36)33(3,4)27-9-8-10-28(34)18-27/h8-14,17-18,25,31-32,36H,7,15-16,19-23H2,1-6H3/b24-17-/t25-,31+,32+/m1/s1
• InChIKey: DLLQOBQJQJIWLN-XBARJDBBSA-N
• XLogP: 6.64
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.64
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (Z,3S,7S,10R)-2-(3-bromophenyl)-3-hydroxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-5-one?

The IUPAC name of (Z,3S,7S,10R)-2-(3-bromophenyl)-3-hydroxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-5-one (CID 118123345) is (Z,3S,7S,10R)-2-(3-bromophenyl)-3-hydroxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-5-one.

What is the SMILES notation for (Z,3S,7S,10R)-2-(3-bromophenyl)-3-hydroxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-5-one?

The canonical SMILES for (Z,3S,7S,10R)-2-(3-bromophenyl)-3-hydroxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-5-one is CC[C@H](/C=C(/C)[C@H](CC(=O)C[C@H](O)C(C)(C)c1cccc(Br)c1)OCc1ccc(OC)cc1)COCOCCOC.

What is the InChIKey of (Z,3S,7S,10R)-2-(3-bromophenyl)-3-hydroxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-5-one?

The InChIKey is DLLQOBQJQJIWLN-XBARJDBBSA-N. The full InChI is InChI=1S/C33H47BrO7/c1-7-25(21-40-23-39-16-15-37-5)17-24(2)31(41-22-26-11-13-30(38-6)14-12-26)19-29(35)20-32(36)33(3,4)27-9-8-10-28(34)18-27/h8-14,17-18,25,31-32,36H,7,15-16,19-23H2,1-6H3/b24-17-/t25-,31+,32+/m1/s1.

What are the key properties of (Z,3S,7S,10R)-2-(3-bromophenyl)-3-hydroxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-5-one?

(Z,3S,7S,10R)-2-(3-bromophenyl)-3-hydroxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-5-one has a molecular weight of 635.64 g/mol, XLogP of 6.64, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,3S,7S,10R)-2-(3-bromophenyl)-3-hydroxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-5-one is sourced from PubChem (CID 118123345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).