[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 5-methylhexanoate

C29H50O14 — CID 131841525

About [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 5-methylhexanoate

[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 5-methylhexanoate (PubChem CID 131841525) has the molecular formula C29H50O14 and a molecular weight of 622.71 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 5-methylhexanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 5-methylhexanoate
• PubChem CID: 131841525
• Molecular Formula: C29H50O14
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.32
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 5-methylhexanoate
• SMILES: CCC(C)C(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)C(C)CC)[C@@H]1OC(=O)CCCC(C)C
• InChI: InChI=1S/C29H50O14/c1-7-16(5)26(36)40-22-19(13-31)38-28(43-29(14-32)25(35)21(34)18(12-30)42-29)24(41-27(37)17(6)8-2)23(22)39-20(33)11-9-10-15(3)4/h15-19,21-25,28,30-32,34-35H,7-14H2,1-6H3/t16?,17?,18-,19-,21-,22-,23+,24-,25+,28-,29+/m1/s1
• InChIKey: IRJFQJLMGAGGGE-TYYSRRQDSA-N
• XLogP: 0.18
• TPSA: 207.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 5-methylhexanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 5-methylhexanoate (CID 131841525) is [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 5-methylhexanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 5-methylhexanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 5-methylhexanoate is CCC(C)C(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)C(C)CC)[C@@H]1OC(=O)CCCC(C)C.

What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 5-methylhexanoate?

The InChIKey is IRJFQJLMGAGGGE-TYYSRRQDSA-N. The full InChI is InChI=1S/C29H50O14/c1-7-16(5)26(36)40-22-19(13-31)38-28(43-29(14-32)25(35)21(34)18(12-30)42-29)24(41-27(37)17(6)8-2)23(22)39-20(33)11-9-10-15(3)4/h15-19,21-25,28,30-32,34-35H,7-14H2,1-6H3/t16?,17?,18-,19-,21-,22-,23+,24-,25+,28-,29+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 5-methylhexanoate?

[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 5-methylhexanoate has a molecular weight of 622.71 g/mol, XLogP of 0.18, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 5-methylhexanoate is sourced from PubChem (CID 131841525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).