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

C16H28O8 — CID 163077463

IUPAC[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)CC(C)C
InChIInChI=1S/C16H28O8/c1-5-9(4)15(21)24-16-14(23-11(18)6-8(2)3)13(20)12(19)10(7-17)22-16/h8-10,12-14,16-17,19-20H,5-7H2,1-4H3/t9-,10-,12-,13+,14-,16+/m1/s1
InChIKeyQFSROZDKMJOOSY-CTXXCBDISA-N
MW348.39 g/mol
LogP-0.03
Rot. Bonds7

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

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] (2R)-2-methylbutanoate (PubChem CID 163077463) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] (2R)-2-methylbutanoate
PubChem CID163077463
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Name[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)CC(C)C
InChIInChI=1S/C16H28O8/c1-5-9(4)15(21)24-16-14(23-11(18)6-8(2)3)13(20)12(19)10(7-17)22-16/h8-10,12-14,16-17,19-20H,5-7H2,1-4H3/t9-,10-,12-,13+,14-,16+/m1/s1
InChIKeyQFSROZDKMJOOSY-CTXXCBDISA-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 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] (2R)-2-methylbutanoate with MolForge

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Launch Full Analysis

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 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] (2R)-2-methylbutanoate (CID 163077463) is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)CC(C)C.
What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] (2R)-2-methylbutanoate?
The InChIKey is QFSROZDKMJOOSY-CTXXCBDISA-N. The full InChI is InChI=1S/C16H28O8/c1-5-9(4)15(21)24-16-14(23-11(18)6-8(2)3)13(20)12(19)10(7-17)22-16/h8-10,12-14,16-17,19-20H,5-7H2,1-4H3/t9-,10-,12-,13+,14-,16+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] (2R)-2-methylbutanoate?
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] (2R)-2-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 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 163077463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).