2-[(2S,3R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl 2,2-dimethylbutanoate

C15H28O7 — CID 123818057

IUPAC2-[(2S,3R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCO[C@H]1OC(CO)[C@H](C)C(O)[C@H]1O
InChIInChI=1S/C15H28O7/c1-5-15(3,4)14(19)21-7-6-20-13-12(18)11(17)9(2)10(8-16)22-13/h9-13,16-18H,5-8H2,1-4H3/t9-,10?,11?,12+,13-/m0/s1
InChIKeyIXNCVLNWCSCSHA-NVNOCSQKSA-N
MW320.38 g/mol
LogP0.06
Rot. Bonds7

About 2-[(2S,3R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl 2,2-dimethylbutanoate

2-[(2S,3R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl 2,2-dimethylbutanoate (PubChem CID 123818057) has the molecular formula C15H28O7 and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-[(2S,3R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[(2S,3R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl 2,2-dimethylbutanoate
PubChem CID123818057
Molecular FormulaC15H28O7
Molecular Weight320.38 g/mol
Exact Mass320.18
IUPAC Name2-[(2S,3R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCO[C@H]1OC(CO)[C@H](C)C(O)[C@H]1O
InChIInChI=1S/C15H28O7/c1-5-15(3,4)14(19)21-7-6-20-13-12(18)11(17)9(2)10(8-16)22-13/h9-13,16-18H,5-8H2,1-4H3/t9-,10?,11?,12+,13-/m0/s1
InChIKeyIXNCVLNWCSCSHA-NVNOCSQKSA-N
XLogP0.06
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122533642
2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid
CID 123639446
2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2-methylprop-2-enoate
CID 101458090
(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol
CID 162222185
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol
CID 67412488
(2S,3R,5R)-2-[2-(1-adamantyl)ethoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 71176719
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol
CID 169209714
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol
CID 118887899
(2R,3S,5S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121297517
(2S,3S,4S,5S,6S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91694274
(4S,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160607316
(2R,3R,4R,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67410978

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[(2S,3R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl 2,2-dimethylbutanoate (CID 123818057) is 2-[(2S,3R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[(2S,3R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[(2S,3R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCO[C@H]1OC(CO)[C@H](C)C(O)[C@H]1O.
What is the InChIKey of 2-[(2S,3R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl 2,2-dimethylbutanoate?
The InChIKey is IXNCVLNWCSCSHA-NVNOCSQKSA-N. The full InChI is InChI=1S/C15H28O7/c1-5-15(3,4)14(19)21-7-6-20-13-12(18)11(17)9(2)10(8-16)22-13/h9-13,16-18H,5-8H2,1-4H3/t9-,10?,11?,12+,13-/m0/s1.
What are the key properties of 2-[(2S,3R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl 2,2-dimethylbutanoate?
2-[(2S,3R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl 2,2-dimethylbutanoate has a molecular weight of 320.38 g/mol, XLogP of 0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 123818057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).