[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate

C16H28O8 — CID 163193623

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@H]1O[C@@H](OC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H28O8/c1-8(2)5-11(17)22-7-10-13(19)14(20)15(21)16(23-10)24-12(18)6-9(3)4/h8-10,13-16,19-21H,5-7H2,1-4H3/t10-,13-,14+,15-,16+/m1/s1
InChIKeyXPEVBVZPKJAZDB-IRHMCKRBSA-N
MW348.39 g/mol
LogP-0.03
Rot. Bonds7

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate (PubChem CID 163193623) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate
PubChem CID163193623
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@H]1O[C@@H](OC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H28O8/c1-8(2)5-11(17)22-7-10-13(19)14(20)15(21)16(23-10)24-12(18)6-9(3)4/h8-10,13-16,19-21H,5-7H2,1-4H3/t10-,13-,14+,15-,16+/m1/s1
InChIKeyXPEVBVZPKJAZDB-IRHMCKRBSA-N
XLogP-0.03
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate with MolForge

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Related Compounds

Methyl 9-(alpha-D-mannopyranosyloxy)nonanoate
CID 11824292
Methyl Glucose Isostearate
CID 133065430
Isopentyl beta-D-glucoside
CID 17978147
[(2R,3S,4S,5R,6R)-6-[(2S)-1-hexanoyloxy-3-hydroxypropan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate
CID 11733077
[3-hexanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexanoate
CID 44596240
2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hexanoate
CID 45271023
Physordinose C
CID 46872116
Physordinose D
CID 46872117
ascaroside C3
CID 44202063
Isopentyl gentiobioside
CID 131753153
Galactose grease
CID 5326972
GlyTouCan:G63996AI
CID 11152232

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate (CID 163193623) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate is CC(C)CC(=O)OC[C@H]1O[C@@H](OC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate?
The InChIKey is XPEVBVZPKJAZDB-IRHMCKRBSA-N. The full InChI is InChI=1S/C16H28O8/c1-8(2)5-11(17)22-7-10-13(19)14(20)15(21)16(23-10)24-12(18)6-9(3)4/h8-10,13-16,19-21H,5-7H2,1-4H3/t10-,13-,14+,15-,16+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate has a molecular weight of 348.39 g/mol, XLogP of -0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 163193623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).