[(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

C17H28O8 — CID 118561907

IUPAC[(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1O[C@H](CO)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C17H28O8/c1-8(2)14(19)23-12-11(7-18)22-17(25-16(21)10(5)6)13(12)24-15(20)9(3)4/h8-13,17-18H,7H2,1-6H3/t11-,12-,13-,17?/m1/s1
InChIKeyYMMDQRNQNUJBNL-IXIPUVRSSA-N
MW360.40 g/mol
LogP1.04
Rot. Bonds7

About [(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

[(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 118561907) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is [(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
PubChem CID118561907
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Name[(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1O[C@H](CO)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C17H28O8/c1-8(2)14(19)23-12-11(7-18)22-17(25-16(21)10(5)6)13(12)24-15(20)9(3)4/h8-13,17-18H,7H2,1-6H3/t11-,12-,13-,17?/m1/s1
InChIKeyYMMDQRNQNUJBNL-IXIPUVRSSA-N
XLogP1.04
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S,6S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2R,4S,5R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate
CID 121354415
[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate
CID 58429895
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylpropanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 162991356
[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylpropanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 162991355
[(2R,3R,4S,5R)-4,5,6-tris[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)oxan-3-yl] 2-deuterioacetate;hydrochloride
CID 141209353
[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 4178515
[(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate
CID 10328139
[5-(2-aminopropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-aminopropanoate
CID 74003089
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 118561907) is [(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is CC(C)C(=O)OC1O[C@H](CO)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The InChIKey is YMMDQRNQNUJBNL-IXIPUVRSSA-N. The full InChI is InChI=1S/C17H28O8/c1-8(2)14(19)23-12-11(7-18)22-17(25-16(21)10(5)6)13(12)24-15(20)9(3)4/h8-13,17-18H,7H2,1-6H3/t11-,12-,13-,17?/m1/s1.
What are the key properties of [(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
[(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 360.40 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 118561907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).