[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate

C28H46O15 — CID 163047387

About [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate

[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate (PubChem CID 163047387) has the molecular formula C28H46O15 and a molecular weight of 622.66 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate
• PubChem CID: 163047387
• Molecular Formula: C28H46O15
• Molecular Weight: 622.66 g/mol
• Exact Mass: 622.28
• IUPAC Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate
• SMILES: CCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O
• InChI: InChI=1S/C28H46O15/c1-7-8-9-10-19(33)39-24-20(34)17(11-29)42-28(24,13-31)43-27-23(37-16(6)32)22(41-26(36)15(4)5)21(18(12-30)38-27)40-25(35)14(2)3/h14-15,17-18,20-24,27,29-31,34H,7-13H2,1-6H3/t17-,18-,20-,21-,22+,23-,24+,27-,28+/m1/s1
• InChIKey: BIQHVXBAECXWAX-GPCWDAGQSA-N
• XLogP: -0.28
• TPSA: 213.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.66
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate?

The IUPAC name of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate (CID 163047387) is [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate.

What is the SMILES notation for [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate?

The canonical SMILES for [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate is CCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate?

The InChIKey is BIQHVXBAECXWAX-GPCWDAGQSA-N. The full InChI is InChI=1S/C28H46O15/c1-7-8-9-10-19(33)39-24-20(34)17(11-29)42-28(24,13-31)43-27-23(37-16(6)32)22(41-26(36)15(4)5)21(18(12-30)38-27)40-25(35)14(2)3/h14-15,17-18,20-24,27,29-31,34H,7-13H2,1-6H3/t17-,18-,20-,21-,22+,23-,24+,27-,28+/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate?

[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate has a molecular weight of 622.66 g/mol, XLogP of -0.28, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate is sourced from PubChem (CID 163047387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).