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

C11H20O7 — CID 134517608

IUPACethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
SMILESCCOC(=O)C(C)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O7/c1-3-17-11(16)5(2)10-9(15)8(14)7(13)6(4-12)18-10/h5-10,12-15H,3-4H2,1-2H3/t5?,6-,7-,8+,9-,10?/m1/s1
InChIKeyQTWGFKAOIKIQKD-VXIHOVOASA-N
MW264.27 g/mol
LogP-1.97
Rot. Bonds4

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

ethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate (PubChem CID 134517608) has the molecular formula C11H20O7 and a molecular weight of 264.27 g/mol. Its IUPAC name is ethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
PubChem CID134517608
Molecular FormulaC11H20O7
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Nameethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
SMILESCCOC(=O)C(C)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O7/c1-3-17-11(16)5(2)10-9(15)8(14)7(13)6(4-12)18-10/h5-10,12-15H,3-4H2,1-2H3/t5?,6-,7-,8+,9-,10?/m1/s1
InChIKeyQTWGFKAOIKIQKD-VXIHOVOASA-N
XLogP-1.97
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
CID 134515281
3-methylbut-2-enyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
CID 134517824
ethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate
CID 145183079
(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
3-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide
CID 142588207
2-butan-2-yl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 77486705
2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propanoic acid
CID 134518075
ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 59036373
2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 142588205
(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 138667541
2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid
CID 134610723
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 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate?
The IUPAC name of ethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate (CID 134517608) is ethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate.
What is the SMILES notation for ethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate?
The canonical SMILES for ethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate is CCOC(=O)C(C)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of ethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate?
The InChIKey is QTWGFKAOIKIQKD-VXIHOVOASA-N. The full InChI is InChI=1S/C11H20O7/c1-3-17-11(16)5(2)10-9(15)8(14)7(13)6(4-12)18-10/h5-10,12-15H,3-4H2,1-2H3/t5?,6-,7-,8+,9-,10?/m1/s1.
What are the key properties of ethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate?
ethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate has a molecular weight of 264.27 g/mol, XLogP of -1.97, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate is sourced from PubChem (CID 134517608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).