(2S,3R,4S,5S)-2-(hydroxymethyl)-2-prop-2-enoxyoxane-3,4,5-triol

C9H16O6 — CID 102044235

IUPAC(2S,3R,4S,5S)-2-(hydroxymethyl)-2-prop-2-enoxyoxane-3,4,5-triol
SMILESC=CCO[C@@]1(CO)OC[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O6/c1-2-3-14-9(5-10)8(13)7(12)6(11)4-15-9/h2,6-8,10-13H,1,3-5H2/t6-,7-,8+,9-/m0/s1
InChIKeyLMBGMRFQWPWGPK-MAUMQABQSA-N
MW220.22 g/mol
LogP-2.01
Rot. Bonds4

About (2S,3R,4S,5S)-2-(hydroxymethyl)-2-prop-2-enoxyoxane-3,4,5-triol

(2S,3R,4S,5S)-2-(hydroxymethyl)-2-prop-2-enoxyoxane-3,4,5-triol (PubChem CID 102044235) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-(hydroxymethyl)-2-prop-2-enoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-(hydroxymethyl)-2-prop-2-enoxyoxane-3,4,5-triol
PubChem CID102044235
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name(2S,3R,4S,5S)-2-(hydroxymethyl)-2-prop-2-enoxyoxane-3,4,5-triol
SMILESC=CCO[C@@]1(CO)OC[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O6/c1-2-3-14-9(5-10)8(13)7(12)6(11)4-15-9/h2,6-8,10-13H,1,3-5H2/t6-,7-,8+,9-/m0/s1
InChIKeyLMBGMRFQWPWGPK-MAUMQABQSA-N
XLogP-2.01
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-2.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-(hydroxymethyl)-2-prop-2-enoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S)-2-(hydroxymethyl)-2-prop-2-enoxyoxane-3,4,5-triol (CID 102044235) is (2S,3R,4S,5S)-2-(hydroxymethyl)-2-prop-2-enoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S)-2-(hydroxymethyl)-2-prop-2-enoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S)-2-(hydroxymethyl)-2-prop-2-enoxyoxane-3,4,5-triol is C=CCO[C@@]1(CO)OC[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S)-2-(hydroxymethyl)-2-prop-2-enoxyoxane-3,4,5-triol?
The InChIKey is LMBGMRFQWPWGPK-MAUMQABQSA-N. The full InChI is InChI=1S/C9H16O6/c1-2-3-14-9(5-10)8(13)7(12)6(11)4-15-9/h2,6-8,10-13H,1,3-5H2/t6-,7-,8+,9-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-2-(hydroxymethyl)-2-prop-2-enoxyoxane-3,4,5-triol?
(2S,3R,4S,5S)-2-(hydroxymethyl)-2-prop-2-enoxyoxane-3,4,5-triol has a molecular weight of 220.22 g/mol, XLogP of -2.01, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-(hydroxymethyl)-2-prop-2-enoxyoxane-3,4,5-triol is sourced from PubChem (CID 102044235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).