butyl (3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate

C19H34O12 — CID 163075295

About butyl (3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate

butyl (3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate (PubChem CID 163075295) has the molecular formula C19H34O12 and a molecular weight of 454.47 g/mol. Its IUPAC name is butyl (3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate.

Molecular Properties

• Compound Name: butyl (3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate
• PubChem CID: 163075295
• Molecular Formula: C19H34O12
• Molecular Weight: 454.47 g/mol
• Exact Mass: 454.21
• IUPAC Name: butyl (3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate
• SMILES: CCCCOC(=O)C[C@@H](C)O[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C19H34O12/c1-3-4-5-27-12(21)6-9(2)30-19-17(26)15(24)14(23)11(31-19)8-29-18-16(25)13(22)10(20)7-28-18/h9-11,13-20,22-26H,3-8H2,1-2H3/t9-,10-,11+,13-,14+,15-,16+,17+,18-,19+/m1/s1
• InChIKey: MLIAQAVEASULJH-YJDVHNEGSA-N
• XLogP: -2.61
• TPSA: 184.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	454.47
LogP ≤ 5	-2.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate?

The IUPAC name of butyl (3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate (CID 163075295) is butyl (3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate.

What is the SMILES notation for butyl (3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate?

The canonical SMILES for butyl (3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate is CCCCOC(=O)C[C@@H](C)O[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of butyl (3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate?

The InChIKey is MLIAQAVEASULJH-YJDVHNEGSA-N. The full InChI is InChI=1S/C19H34O12/c1-3-4-5-27-12(21)6-9(2)30-19-17(26)15(24)14(23)11(31-19)8-29-18-16(25)13(22)10(20)7-28-18/h9-11,13-20,22-26H,3-8H2,1-2H3/t9-,10-,11+,13-,14+,15-,16+,17+,18-,19+/m1/s1.

What are the key properties of butyl (3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate?

butyl (3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate has a molecular weight of 454.47 g/mol, XLogP of -2.61, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate is sourced from PubChem (CID 163075295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).