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

C34H58O15 — CID 91754405

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

[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-4-yl] 6-methylheptanoate (PubChem CID 91754405) has the molecular formula C34H58O15 and a molecular weight of 706.82 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-3,5-bis(2-methylbutanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-4-yl] 6-methylheptanoate.

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-3,5-bis(2-methylbutanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-4-yl] 6-methylheptanoate
• PubChem CID: 91754405
• Molecular Formula: C34H58O15
• Molecular Weight: 706.82 g/mol
• Exact Mass: 706.38
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-4-yl] 6-methylheptanoate
• 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](COC(=O)C(C)C)[C@@H](OC(=O)C(C)CC)[C@@H]1OC(=O)CCCCC(C)C
• InChI: InChI=1S/C34H58O15/c1-9-20(7)31(41)46-26-23(16-43-30(40)19(5)6)44-33(49-34(17-36)29(39)25(38)22(15-35)48-34)28(47-32(42)21(8)10-2)27(26)45-24(37)14-12-11-13-18(3)4/h18-23,25-29,33,35-36,38-39H,9-17H2,1-8H3/t20?,21?,22-,23-,25-,26-,27+,28-,29+,33-,34+/m1/s1
• InChIKey: PTNXUEMRTYROFJ-XMXOBRKPSA-N
• XLogP: 1.77
• TPSA: 213.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.82
LogP ≤ 5	1.77
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 [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-4-yl] 6-methylheptanoate?

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-3,5-bis(2-methylbutanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-4-yl] 6-methylheptanoate (CID 91754405) is [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-4-yl] 6-methylheptanoate.

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-3,5-bis(2-methylbutanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-4-yl] 6-methylheptanoate?

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-3,5-bis(2-methylbutanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-4-yl] 6-methylheptanoate 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](COC(=O)C(C)C)[C@@H](OC(=O)C(C)CC)[C@@H]1OC(=O)CCCCC(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-3,5-bis(2-methylbutanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-4-yl] 6-methylheptanoate?

The InChIKey is PTNXUEMRTYROFJ-XMXOBRKPSA-N. The full InChI is InChI=1S/C34H58O15/c1-9-20(7)31(41)46-26-23(16-43-30(40)19(5)6)44-33(49-34(17-36)29(39)25(38)22(15-35)48-34)28(47-32(42)21(8)10-2)27(26)45-24(37)14-12-11-13-18(3)4/h18-23,25-29,33,35-36,38-39H,9-17H2,1-8H3/t20?,21?,22-,23-,25-,26-,27+,28-,29+,33-,34+/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-3,5-bis(2-methylbutanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-4-yl] 6-methylheptanoate?

[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-4-yl] 6-methylheptanoate has a molecular weight of 706.82 g/mol, XLogP of 1.77, 19 rotatable bonds, 4 hydrogen bond donors, and 15 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-3,5-bis(2-methylbutanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-4-yl] 6-methylheptanoate is sourced from PubChem (CID 91754405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).