(3S,4R,5S,6S)-3-chloro-6-methyloxane-2,4,5-triol

C6H11ClO4 — CID 175716667

IUPAC(3S,4R,5S,6S)-3-chloro-6-methyloxane-2,4,5-triol
SMILESC[C@@H]1OC(O)[C@@H](Cl)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H11ClO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,1H3/t2-,3-,4+,5-,6?/m0/s1
InChIKeyMNJFTACKHXNCPC-ZZWDRFIYSA-N
MW182.60 g/mol
LogP-0.95
Rot. Bonds

About (3S,4R,5S,6S)-3-chloro-6-methyloxane-2,4,5-triol

(3S,4R,5S,6S)-3-chloro-6-methyloxane-2,4,5-triol (PubChem CID 175716667) has the molecular formula C6H11ClO4 and a molecular weight of 182.60 g/mol. Its IUPAC name is (3S,4R,5S,6S)-3-chloro-6-methyloxane-2,4,5-triol.

Molecular Properties

Compound Name(3S,4R,5S,6S)-3-chloro-6-methyloxane-2,4,5-triol
PubChem CID175716667
Molecular FormulaC6H11ClO4
Molecular Weight182.60 g/mol
Exact Mass182.03
IUPAC Name(3S,4R,5S,6S)-3-chloro-6-methyloxane-2,4,5-triol
SMILESC[C@@H]1OC(O)[C@@H](Cl)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H11ClO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,1H3/t2-,3-,4+,5-,6?/m0/s1
InChIKeyMNJFTACKHXNCPC-ZZWDRFIYSA-N
XLogP-0.95
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.60
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-methyloxolane-2,3,4-triol
CID 59335588
(3S,4R,5S,6S)-6-methyl(213C)oxane-2,3,4,5-tetrol
CID 101369112
(2R,3R,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol;(2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol
CID 129314639
CID 171369816
CID 171369816
(3S,4R,5R)-6-methyloxane-2,3,4,5-tetrol
CID 59897521
(3R,4R,5R,6S)-6-methyl(213C)oxane-2,3,4,5-tetrol
CID 90472741
(3R,4R,5R,6R)-6-methyloxane-2,3,4,5-tetrol;hydrate
CID 135391148
(2R,3R,5S)-2,6-dimethyloxane-3,4,5-triol
CID 90181496
(2R,4R,5R)-3-fluoro-6-methyloxane-2,4,5-triol
CID 172641894
(2R,3S,5S)-3-bromo-6-methyloxane-2,4,5-triol
CID 91353742
(2R,3R,4R,5R,6S)-3-fluoro-6-methyloxane-2,4,5-triol
CID 23234519
(3S,4S,5S,6R)-3-methoxy-6-methyloxane-2,4,5-triol
CID 129188331

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S)-3-chloro-6-methyloxane-2,4,5-triol?
The IUPAC name of (3S,4R,5S,6S)-3-chloro-6-methyloxane-2,4,5-triol (CID 175716667) is (3S,4R,5S,6S)-3-chloro-6-methyloxane-2,4,5-triol.
What is the SMILES notation for (3S,4R,5S,6S)-3-chloro-6-methyloxane-2,4,5-triol?
The canonical SMILES for (3S,4R,5S,6S)-3-chloro-6-methyloxane-2,4,5-triol is C[C@@H]1OC(O)[C@@H](Cl)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5S,6S)-3-chloro-6-methyloxane-2,4,5-triol?
The InChIKey is MNJFTACKHXNCPC-ZZWDRFIYSA-N. The full InChI is InChI=1S/C6H11ClO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,1H3/t2-,3-,4+,5-,6?/m0/s1.
What are the key properties of (3S,4R,5S,6S)-3-chloro-6-methyloxane-2,4,5-triol?
(3S,4R,5S,6S)-3-chloro-6-methyloxane-2,4,5-triol has a molecular weight of 182.60 g/mol, XLogP of -0.95, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6S)-3-chloro-6-methyloxane-2,4,5-triol is sourced from PubChem (CID 175716667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).