[(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate

C52H86O19 — CID 70681490

IUPAC[(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@H]1O[C@@](COC(=O)CC(C)C)(O[C@H]2O[C@H](COC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)C(OC(=O)CC(C)C)[C@H]2OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C52H86O19/c1-28(2)17-38(53)61-25-36-46(65-41(56)20-31(7)8)48(67-43(58)22-33(11)12)49(68-44(59)23-34(13)14)51(64-36)71-52(27-63-40(55)19-30(5)6)50(69-45(60)24-35(15)16)47(66-42(57)21-32(9)10)37(70-52)26-62-39(54)18-29(3)4/h28-37,46-51H,17-27H2,1-16H3/t36-,37-,46-,47-,48?,49-,50+,51-,52+/m1/s1
InChIKeyDPDZKBQMSAYBPW-DHXWTQERSA-N
MW1015.24 g/mol
LogP7.38
Rot. Bonds29

About [(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate

[(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate (PubChem CID 70681490) has the molecular formula C52H86O19 and a molecular weight of 1015.24 g/mol. Its IUPAC name is [(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate
PubChem CID70681490
Molecular FormulaC52H86O19
Molecular Weight1015.24 g/mol
Exact Mass1014.58
IUPAC Name[(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@H]1O[C@@](COC(=O)CC(C)C)(O[C@H]2O[C@H](COC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)C(OC(=O)CC(C)C)[C@H]2OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C52H86O19/c1-28(2)17-38(53)61-25-36-46(65-41(56)20-31(7)8)48(67-43(58)22-33(11)12)49(68-44(59)23-34(13)14)51(64-36)71-52(27-63-40(55)19-30(5)6)50(69-45(60)24-35(15)16)47(66-42(57)21-32(9)10)37(70-52)26-62-39(54)18-29(3)4/h28-37,46-51H,17-27H2,1-16H3/t36-,37-,46-,47-,48?,49-,50+,51-,52+/m1/s1
InChIKeyDPDZKBQMSAYBPW-DHXWTQERSA-N
XLogP7.38
TPSA238.09 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.24
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate?
The IUPAC name of [(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate (CID 70681490) is [(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate is CC(C)CC(=O)OC[C@H]1O[C@@](COC(=O)CC(C)C)(O[C@H]2O[C@H](COC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)C(OC(=O)CC(C)C)[C@H]2OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C.
What is the InChIKey of [(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate?
The InChIKey is DPDZKBQMSAYBPW-DHXWTQERSA-N. The full InChI is InChI=1S/C52H86O19/c1-28(2)17-38(53)61-25-36-46(65-41(56)20-31(7)8)48(67-43(58)22-33(11)12)49(68-44(59)23-34(13)14)51(64-36)71-52(27-63-40(55)19-30(5)6)50(69-45(60)24-35(15)16)47(66-42(57)21-32(9)10)37(70-52)26-62-39(54)18-29(3)4/h28-37,46-51H,17-27H2,1-16H3/t36-,37-,46-,47-,48?,49-,50+,51-,52+/m1/s1.
What are the key properties of [(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate?
[(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate has a molecular weight of 1015.24 g/mol, XLogP of 7.38, 29 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 70681490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).