(2S,3S,4R,5R)-2-(2-chloroethoxy)-3,4,5,6-tetrahydroxyhexanal

C8H15ClO6 — CID 146242612

IUPAC(2S,3S,4R,5R)-2-(2-chloroethoxy)-3,4,5,6-tetrahydroxyhexanal
SMILESO=C[C@@H](OCCCl)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H15ClO6/c9-1-2-15-6(4-11)8(14)7(13)5(12)3-10/h4-8,10,12-14H,1-3H2/t5-,6-,7-,8-/m1/s1
InChIKeyXYYSBUIDUXURPK-WCTZXXKLSA-N
MW242.65 g/mol
LogP-2.12
Rot. Bonds8

About (2S,3S,4R,5R)-2-(2-chloroethoxy)-3,4,5,6-tetrahydroxyhexanal

(2S,3S,4R,5R)-2-(2-chloroethoxy)-3,4,5,6-tetrahydroxyhexanal (PubChem CID 146242612) has the molecular formula C8H15ClO6 and a molecular weight of 242.65 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(2-chloroethoxy)-3,4,5,6-tetrahydroxyhexanal.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(2-chloroethoxy)-3,4,5,6-tetrahydroxyhexanal
PubChem CID146242612
Molecular FormulaC8H15ClO6
Molecular Weight242.65 g/mol
Exact Mass242.06
IUPAC Name(2S,3S,4R,5R)-2-(2-chloroethoxy)-3,4,5,6-tetrahydroxyhexanal
SMILESO=C[C@@H](OCCCl)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H15ClO6/c9-1-2-15-6(4-11)8(14)7(13)5(12)3-10/h4-8,10,12-14H,1-3H2/t5-,6-,7-,8-/m1/s1
InChIKeyXYYSBUIDUXURPK-WCTZXXKLSA-N
XLogP-2.12
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.65
LogP ≤ 5-2.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbamate
CID 87990726
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal
CID 88598218
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dihydrogen phosphate
CID 160529298
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate
CID 89183763
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 18600432

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(2-chloroethoxy)-3,4,5,6-tetrahydroxyhexanal?
The IUPAC name of (2S,3S,4R,5R)-2-(2-chloroethoxy)-3,4,5,6-tetrahydroxyhexanal (CID 146242612) is (2S,3S,4R,5R)-2-(2-chloroethoxy)-3,4,5,6-tetrahydroxyhexanal.
What is the SMILES notation for (2S,3S,4R,5R)-2-(2-chloroethoxy)-3,4,5,6-tetrahydroxyhexanal?
The canonical SMILES for (2S,3S,4R,5R)-2-(2-chloroethoxy)-3,4,5,6-tetrahydroxyhexanal is O=C[C@@H](OCCCl)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4R,5R)-2-(2-chloroethoxy)-3,4,5,6-tetrahydroxyhexanal?
The InChIKey is XYYSBUIDUXURPK-WCTZXXKLSA-N. The full InChI is InChI=1S/C8H15ClO6/c9-1-2-15-6(4-11)8(14)7(13)5(12)3-10/h4-8,10,12-14H,1-3H2/t5-,6-,7-,8-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(2-chloroethoxy)-3,4,5,6-tetrahydroxyhexanal?
(2S,3S,4R,5R)-2-(2-chloroethoxy)-3,4,5,6-tetrahydroxyhexanal has a molecular weight of 242.65 g/mol, XLogP of -2.12, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(2-chloroethoxy)-3,4,5,6-tetrahydroxyhexanal is sourced from PubChem (CID 146242612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).