(2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol

C6H11ClO5 — CID 54301911

IUPAC(2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol
SMILESOC(Cl)[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H11ClO5/c7-6(11)5-4(10)3(9)2(8)1-12-5/h2-6,8-11H,1H2/t2-,3+,4+,5-,6?/m0/s1
InChIKeyWUXYVTRVXNFAJV-DHVFOXMCSA-N
MW198.60 g/mol
LogP-1.97
Rot. Bonds1

About (2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol

(2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol (PubChem CID 54301911) has the molecular formula C6H11ClO5 and a molecular weight of 198.60 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol
PubChem CID54301911
Molecular FormulaC6H11ClO5
Molecular Weight198.60 g/mol
Exact Mass198.03
IUPAC Name(2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol
SMILESOC(Cl)[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H11ClO5/c7-6(11)5-4(10)3(9)2(8)1-12-5/h2-6,8-11H,1H2/t2-,3+,4+,5-,6?/m0/s1
InChIKeyWUXYVTRVXNFAJV-DHVFOXMCSA-N
XLogP-1.97
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol (CID 54301911) is (2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol is OC(Cl)[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol?
The InChIKey is WUXYVTRVXNFAJV-DHVFOXMCSA-N. The full InChI is InChI=1S/C6H11ClO5/c7-6(11)5-4(10)3(9)2(8)1-12-5/h2-6,8-11H,1H2/t2-,3+,4+,5-,6?/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol?
(2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol has a molecular weight of 198.60 g/mol, XLogP of -1.97, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol is sourced from PubChem (CID 54301911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).