2-[[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]methylidene]butanoic acid

C47H42O14 — CID 70231253

About 2-[[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]methylidene]butanoic acid

2-[[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]methylidene]butanoic acid (PubChem CID 70231253) has the molecular formula C47H42O14 and a molecular weight of 830.84 g/mol. Its IUPAC name is 2-[[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]methylidene]butanoic acid.

Molecular Properties

• Compound Name: 2-[[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]methylidene]butanoic acid
• PubChem CID: 70231253
• Molecular Formula: C47H42O14
• Molecular Weight: 830.84 g/mol
• Exact Mass: 830.26
• IUPAC Name: 2-[[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]methylidene]butanoic acid
• SMILES: CCC(=Cc1cc(OC)c(O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(OC)c1)C(=O)O
• InChI: InChI=1S/C47H42O14/c1-4-30(42(48)49)25-29-26-35(54-2)38(36(27-29)55-3)61-47-41(60-46(53)34-23-15-8-16-24-34)40(59-45(52)33-21-13-7-14-22-33)39(58-44(51)32-19-11-6-12-20-32)37(57-47)28-56-43(50)31-17-9-5-10-18-31/h5-27,37,39-41,47H,4,28H2,1-3H3,(H,48,49)/t37-,39+,40+,41-,47+/m1/s1
• InChIKey: UIFKRJCFUHZESQ-HGMUWNIZSA-N
• XLogP: 7.22
• TPSA: 179.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.84
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]methylidene]butanoic acid?

The IUPAC name of 2-[[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]methylidene]butanoic acid (CID 70231253) is 2-[[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]methylidene]butanoic acid.

What is the SMILES notation for 2-[[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]methylidene]butanoic acid?

The canonical SMILES for 2-[[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]methylidene]butanoic acid is CCC(=Cc1cc(OC)c(O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(OC)c1)C(=O)O.

What is the InChIKey of 2-[[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]methylidene]butanoic acid?

The InChIKey is UIFKRJCFUHZESQ-HGMUWNIZSA-N. The full InChI is InChI=1S/C47H42O14/c1-4-30(42(48)49)25-29-26-35(54-2)38(36(27-29)55-3)61-47-41(60-46(53)34-23-15-8-16-24-34)40(59-45(52)33-21-13-7-14-22-33)39(58-44(51)32-19-11-6-12-20-32)37(57-47)28-56-43(50)31-17-9-5-10-18-31/h5-27,37,39-41,47H,4,28H2,1-3H3,(H,48,49)/t37-,39+,40+,41-,47+/m1/s1.

What are the key properties of 2-[[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]methylidene]butanoic acid?

2-[[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]methylidene]butanoic acid has a molecular weight of 830.84 g/mol, XLogP of 7.22, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]methylidene]butanoic acid is sourced from PubChem (CID 70231253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).