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

C34H58O15 — CID 163102929

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[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] heptanoate

[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] heptanoate (PubChem CID 163102929) 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[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] heptanoate.

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[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] heptanoate
• PubChem CID: 163102929
• 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[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] heptanoate
• SMILES: CCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)[C@H](C)CC)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](COC(=O)[C@H](C)CC)[C@H]1OC(=O)[C@H](C)CC
• InChI: InChI=1S/C34H58O15/c1-8-12-13-14-15-24(37)45-27-26(46-31(41)20(6)10-3)23(17-43-30(40)19(5)9-2)44-33(28(27)47-32(42)21(7)11-4)49-34(18-36)29(39)25(38)22(16-35)48-34/h19-23,25-29,33,35-36,38-39H,8-18H2,1-7H3/t19-,20-,21-,22-,23-,25-,26-,27+,28-,29+,33-,34+/m1/s1
• InChIKey: STBGDVFIIAVWSN-SAJREAPJSA-N
• XLogP: 1.92
• TPSA: 213.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.82
LogP ≤ 5	1.92
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[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] heptanoate?

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[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] heptanoate (CID 163102929) 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[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] heptanoate.

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[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] heptanoate?

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[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] heptanoate is CCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)[C@H](C)CC)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](COC(=O)[C@H](C)CC)[C@H]1OC(=O)[C@H](C)CC.

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[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] heptanoate?

The InChIKey is STBGDVFIIAVWSN-SAJREAPJSA-N. The full InChI is InChI=1S/C34H58O15/c1-8-12-13-14-15-24(37)45-27-26(46-31(41)20(6)10-3)23(17-43-30(40)19(5)9-2)44-33(28(27)47-32(42)21(7)11-4)49-34(18-36)29(39)25(38)22(16-35)48-34/h19-23,25-29,33,35-36,38-39H,8-18H2,1-7H3/t19-,20-,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[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] heptanoate?

[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] heptanoate has a molecular weight of 706.82 g/mol, XLogP of 1.92, 20 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[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] heptanoate is sourced from PubChem (CID 163102929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).