(2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol

C6H11ClO5 — CID 131187722

IUPAC(2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol
SMILESOC[C@]1(O)O[C@H](CCl)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H11ClO5/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,8-11H,1-2H2/t3-,4-,5+,6+/m1/s1
InChIKeyHERFDENCNURSOX-ZXXMMSQZSA-N
MW198.60 g/mol
LogP-1.97
Rot. Bonds2

About (2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol

(2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol (PubChem CID 131187722) has the molecular formula C6H11ClO5 and a molecular weight of 198.60 g/mol. Its IUPAC name is (2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol
PubChem CID131187722
Molecular FormulaC6H11ClO5
Molecular Weight198.60 g/mol
Exact Mass198.03
IUPAC Name(2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol
SMILESOC[C@]1(O)O[C@H](CCl)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H11ClO5/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,8-11H,1-2H2/t3-,4-,5+,6+/m1/s1
InChIKeyHERFDENCNURSOX-ZXXMMSQZSA-N
XLogP-1.97
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;cyclohexane-1,2,3,4,5,6-hexol
CID 67600990
(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(methoxymethyl)oxolane-2,3,4-triol
CID 131086029
(3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol
CID 170042168
(3S,4S,5S)-5-(azidomethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol
CID 14183822
(2R,3S,4R,5S)-5-(azidomethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol
CID 161396691
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 70436487
[(2R,3R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 24802142
(3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol
CID 150541808
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol?
The IUPAC name of (2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol (CID 131187722) is (2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol.
What is the SMILES notation for (2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol?
The canonical SMILES for (2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol is OC[C@]1(O)O[C@H](CCl)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol?
The InChIKey is HERFDENCNURSOX-ZXXMMSQZSA-N. The full InChI is InChI=1S/C6H11ClO5/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,8-11H,1-2H2/t3-,4-,5+,6+/m1/s1.
What are the key properties of (2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol?
(2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol has a molecular weight of 198.60 g/mol, XLogP of -1.97, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol is sourced from PubChem (CID 131187722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).