(2S,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal

C10H20O6 — CID 54041802

IUPAC(2S,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal
SMILESCOC[C@@H](O)[C@@H](OC)[C@H](OC)[C@@H](C=O)OC
InChIInChI=1S/C10H20O6/c1-13-6-7(12)9(15-3)10(16-4)8(5-11)14-2/h5,7-10,12H,6H2,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKeyLMWNQPUYOLOJQP-ZYUZMQFOSA-N
MW236.26 g/mol
LogP-0.76
Rot. Bonds9

About (2S,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal

(2S,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal (PubChem CID 54041802) has the molecular formula C10H20O6 and a molecular weight of 236.26 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal
PubChem CID54041802
Molecular FormulaC10H20O6
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Name(2S,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal
SMILESCOC[C@@H](O)[C@@H](OC)[C@H](OC)[C@@H](C=O)OC
InChIInChI=1S/C10H20O6/c1-13-6-7(12)9(15-3)10(16-4)8(5-11)14-2/h5,7-10,12H,6H2,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKeyLMWNQPUYOLOJQP-ZYUZMQFOSA-N
XLogP-0.76
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal?
The IUPAC name of (2S,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal (CID 54041802) is (2S,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal.
What is the SMILES notation for (2S,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal?
The canonical SMILES for (2S,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal is COC[C@@H](O)[C@@H](OC)[C@H](OC)[C@@H](C=O)OC.
What is the InChIKey of (2S,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal?
The InChIKey is LMWNQPUYOLOJQP-ZYUZMQFOSA-N. The full InChI is InChI=1S/C10H20O6/c1-13-6-7(12)9(15-3)10(16-4)8(5-11)14-2/h5,7-10,12H,6H2,1-4H3/t7-,8-,9-,10-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal?
(2S,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal has a molecular weight of 236.26 g/mol, XLogP of -0.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal is sourced from PubChem (CID 54041802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).