(2R,3R,4R,5S,6S)-6-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid

C48H52O7 — CID 155754179

About (2R,3R,4R,5S,6S)-6-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid

(2R,3R,4R,5S,6S)-6-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid (PubChem CID 155754179) has the molecular formula C48H52O7 and a molecular weight of 740.94 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-6-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6S)-6-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
• PubChem CID: 155754179
• Molecular Formula: C48H52O7
• Molecular Weight: 740.94 g/mol
• Exact Mass: 740.37
• IUPAC Name: (2R,3R,4R,5S,6S)-6-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
• SMILES: C=CCOCCCCc1ccc(Cc2cc([C@@H]3O[C@@H](C(=O)O)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2C)cc1
• InChI: InChI=1S/C48H52O7/c1-3-28-51-29-14-13-15-36-23-25-37(26-24-36)30-42-31-41(27-22-35(42)2)43-44(52-32-38-16-7-4-8-17-38)45(53-33-39-18-9-5-10-19-39)46(47(55-43)48(49)50)54-34-40-20-11-6-12-21-40/h3-12,16-27,31,43-47H,1,13-15,28-30,32-34H2,2H3,(H,49,50)/t43-,44?,45+,46+,47+/m0/s1
• InChIKey: RCZHYGPLWWOANQ-LNQMHJQASA-N
• XLogP: 9.39
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.94
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-6-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid?

The IUPAC name of (2R,3R,4R,5S,6S)-6-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid (CID 155754179) is (2R,3R,4R,5S,6S)-6-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid.

What is the SMILES notation for (2R,3R,4R,5S,6S)-6-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid?

The canonical SMILES for (2R,3R,4R,5S,6S)-6-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid is C=CCOCCCCc1ccc(Cc2cc([C@@H]3O[C@@H](C(=O)O)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2C)cc1.

What is the InChIKey of (2R,3R,4R,5S,6S)-6-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid?

The InChIKey is RCZHYGPLWWOANQ-LNQMHJQASA-N. The full InChI is InChI=1S/C48H52O7/c1-3-28-51-29-14-13-15-36-23-25-37(26-24-36)30-42-31-41(27-22-35(42)2)43-44(52-32-38-16-7-4-8-17-38)45(53-33-39-18-9-5-10-19-39)46(47(55-43)48(49)50)54-34-40-20-11-6-12-21-40/h3-12,16-27,31,43-47H,1,13-15,28-30,32-34H2,2H3,(H,49,50)/t43-,44?,45+,46+,47+/m0/s1.

What are the key properties of (2R,3R,4R,5S,6S)-6-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid?

(2R,3R,4R,5S,6S)-6-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid has a molecular weight of 740.94 g/mol, XLogP of 9.39, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6S)-6-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 155754179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).