ethyl 2-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]prop-2-enoate

C11H18O7 — CID 101342785

IUPACethyl 2-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]prop-2-enoate
SMILESC=C(C[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O)C(=O)OCC
InChIInChI=1S/C11H18O7/c1-3-17-10(15)6(2)4-7-8(13)9(14)11(16,5-12)18-7/h7-9,12-14,16H,2-5H2,1H3/t7-,8-,9+,11?/m1/s1
InChIKeyXAUZCUVMVCCVKF-OEJXEDHQSA-N
MW262.26 g/mol
LogP-1.70
Rot. Bonds5

About ethyl 2-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]prop-2-enoate

ethyl 2-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]prop-2-enoate (PubChem CID 101342785) has the molecular formula C11H18O7 and a molecular weight of 262.26 g/mol. Its IUPAC name is ethyl 2-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]prop-2-enoate
PubChem CID101342785
Molecular FormulaC11H18O7
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Nameethyl 2-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]prop-2-enoate
SMILESC=C(C[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O)C(=O)OCC
InChIInChI=1S/C11H18O7/c1-3-17-10(15)6(2)4-7-8(13)9(14)11(16,5-12)18-7/h7-9,12-14,16H,2-5H2,1H3/t7-,8-,9+,11?/m1/s1
InChIKeyXAUZCUVMVCCVKF-OEJXEDHQSA-N
XLogP-1.70
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]prop-2-enoate with MolForge

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Related Compounds

(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 174522323
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(methoxymethyl)oxolane-2,3,4-triol
CID 131086029
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;cyclohexane-1,2,3,4,5,6-hexol
CID 67600990
O-methylhydroxylamine;[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67127490
barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
CID 133126663
(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol
CID 150541808
(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 121362213
ethyl 2-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]prop-2-enoate
CID 10599396
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70152733
ethyl 2,4-dimethylidene-5-oxohexanoate
CID 11116678
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]prop-2-enoate (CID 101342785) is ethyl 2-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]prop-2-enoate is C=C(C[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]prop-2-enoate?
The InChIKey is XAUZCUVMVCCVKF-OEJXEDHQSA-N. The full InChI is InChI=1S/C11H18O7/c1-3-17-10(15)6(2)4-7-8(13)9(14)11(16,5-12)18-7/h7-9,12-14,16H,2-5H2,1H3/t7-,8-,9+,11?/m1/s1.
What are the key properties of ethyl 2-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]prop-2-enoate?
ethyl 2-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]prop-2-enoate has a molecular weight of 262.26 g/mol, XLogP of -1.70, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]prop-2-enoate is sourced from PubChem (CID 101342785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).