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

C27H46O14 — CID 102062804

IUPAC[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(2-methylbutanoyloxy)oxan-3-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@H]1[C@@H](OC(=O)C(C)CC)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1OC(=O)C(C)CC
InChIInChI=1S/C27H46O14/c1-7-13(4)23(33)37-19-17(11-29)36-26(41-27(12-30)22(32)18(31)16(10-28)40-27)21(39-25(35)15(6)9-3)20(19)38-24(34)14(5)8-2/h13-22,26,28-32H,7-12H2,1-6H3/t13?,14?,15?,16-,17-,18-,19-,20+,21-,22+,26-,27+/m1/s1
InChIKeyYCEJUYFIPUQXBE-RVSPEHGNSA-N
MW594.65 g/mol
LogP-0.60
Rot. Bonds14

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

[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(2-methylbutanoyloxy)oxan-3-yl] 2-methylbutanoate (PubChem CID 102062804) has the molecular formula C27H46O14 and a molecular weight of 594.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(2-methylbutanoyloxy)oxan-3-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(2-methylbutanoyloxy)oxan-3-yl] 2-methylbutanoate
PubChem CID102062804
Molecular FormulaC27H46O14
Molecular Weight594.65 g/mol
Exact Mass594.29
IUPAC Name[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(2-methylbutanoyloxy)oxan-3-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@H]1[C@@H](OC(=O)C(C)CC)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1OC(=O)C(C)CC
InChIInChI=1S/C27H46O14/c1-7-13(4)23(33)37-19-17(11-29)36-26(41-27(12-30)22(32)18(31)16(10-28)40-27)21(39-25(35)15(6)9-3)20(19)38-24(34)14(5)8-2/h13-22,26,28-32H,7-12H2,1-6H3/t13?,14?,15?,16-,17-,18-,19-,20+,21-,22+,26-,27+/m1/s1
InChIKeyYCEJUYFIPUQXBE-RVSPEHGNSA-N
XLogP-0.60
TPSA207.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(2-methylbutanoyloxy)oxan-3-yl] 2-methylbutanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(2-methylbutanoyloxy)oxan-3-yl] 2-methylbutanoate (CID 102062804) is [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(2-methylbutanoyloxy)oxan-3-yl] 2-methylbutanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(2-methylbutanoyloxy)oxan-3-yl] 2-methylbutanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(2-methylbutanoyloxy)oxan-3-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@@H]1[C@@H](OC(=O)C(C)CC)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1OC(=O)C(C)CC.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(2-methylbutanoyloxy)oxan-3-yl] 2-methylbutanoate?
The InChIKey is YCEJUYFIPUQXBE-RVSPEHGNSA-N. The full InChI is InChI=1S/C27H46O14/c1-7-13(4)23(33)37-19-17(11-29)36-26(41-27(12-30)22(32)18(31)16(10-28)40-27)21(39-25(35)15(6)9-3)20(19)38-24(34)14(5)8-2/h13-22,26,28-32H,7-12H2,1-6H3/t13?,14?,15?,16-,17-,18-,19-,20+,21-,22+,26-,27+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(2-methylbutanoyloxy)oxan-3-yl] 2-methylbutanoate?
[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(2-methylbutanoyloxy)oxan-3-yl] 2-methylbutanoate has a molecular weight of 594.65 g/mol, XLogP of -0.60, 14 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)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(2-methylbutanoyloxy)oxan-3-yl] 2-methylbutanoate is sourced from PubChem (CID 102062804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).