ethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate

C12H22O8 — CID 145183079

IUPACethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate
SMILESCCOC(=O)C(CCO)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O8/c1-2-19-12(18)6(3-4-13)11-10(17)9(16)8(15)7(5-14)20-11/h6-11,13-17H,2-5H2,1H3/t6?,7-,8+,9+,10-,11?/m1/s1
InChIKeyAHRMWPWIBNQCSO-UIUQNKNCSA-N
MW294.30 g/mol
LogP-2.61
Rot. Bonds6

About ethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate

ethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate (PubChem CID 145183079) has the molecular formula C12H22O8 and a molecular weight of 294.30 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate
PubChem CID145183079
Molecular FormulaC12H22O8
Molecular Weight294.30 g/mol
Exact Mass294.13
IUPAC Nameethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate
SMILESCCOC(=O)C(CCO)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O8/c1-2-19-12(18)6(3-4-13)11-10(17)9(16)8(15)7(5-14)20-11/h6-11,13-17H,2-5H2,1H3/t6?,7-,8+,9+,10-,11?/m1/s1
InChIKeyAHRMWPWIBNQCSO-UIUQNKNCSA-N
XLogP-2.61
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 5-2.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze ethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate with MolForge

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Related Compounds

ethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
CID 134517608
ethyl 2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
CID 134515281
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 59036373
(3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70387872
2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 142588205
3-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide
CID 142588207
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxypentanoate
CID 69182637
2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid
CID 134610723
2-butan-2-yl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 77486705
N-hexyl-2-hydroxy-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 134517851
ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
CID 7628008

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate?
The IUPAC name of ethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate (CID 145183079) is ethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate.
What is the SMILES notation for ethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate?
The canonical SMILES for ethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate is CCOC(=O)C(CCO)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of ethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate?
The InChIKey is AHRMWPWIBNQCSO-UIUQNKNCSA-N. The full InChI is InChI=1S/C12H22O8/c1-2-19-12(18)6(3-4-13)11-10(17)9(16)8(15)7(5-14)20-11/h6-11,13-17H,2-5H2,1H3/t6?,7-,8+,9+,10-,11?/m1/s1.
What are the key properties of ethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate?
ethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate has a molecular weight of 294.30 g/mol, XLogP of -2.61, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate is sourced from PubChem (CID 145183079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).