(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal

C27H30O5 — CID 18610492

IUPAC(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
SMILESC[C@H](O)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C27H30O5/c1-21(29)26(31-19-23-13-7-3-8-14-23)27(32-20-24-15-9-4-10-16-24)25(17-28)30-18-22-11-5-2-6-12-22/h2-17,21,25-27,29H,18-20H2,1H3/t21-,25+,26+,27-/m0/s1
InChIKeyKOOJXHLFDULJNO-XVZMSMGLSA-N
MW434.53 g/mol
LogP4.32
Rot. Bonds13

About (2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal

(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal (PubChem CID 18610492) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is (2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal.

Molecular Properties

Compound Name(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
PubChem CID18610492
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Name(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
SMILESC[C@H](O)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C27H30O5/c1-21(29)26(31-19-23-13-7-3-8-14-23)27(32-20-24-15-9-4-10-16-24)25(17-28)30-18-22-11-5-2-6-12-22/h2-17,21,25-27,29H,18-20H2,1H3/t21-,25+,26+,27-/m0/s1
InChIKeyKOOJXHLFDULJNO-XVZMSMGLSA-N
XLogP4.32
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-6-hydroxy-2,3,4,5-tetrakis(phenylmethoxy)hexanal
CID 54316923
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226
(2S,3S)-3-methyl-2-phenylmethoxypentanal
CID 86607759
3,4-dihydroxy-2-phenylmethoxybutanal
CID 174530051
N-[(2R,3R,4S,5R)-5-hydroxy-1-oxo-3,4-bis(phenylmethoxy)hexan-2-yl]acetamide
CID 18610472
(E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid
CID 11139101
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal
CID 174667133
(2S,4S)-2-methyl-4-phenylmethoxypentanal
CID 10632107
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
(2R,3S,4S,5R)-2-[tert-butyl(diphenyl)silyl]oxy-3,4,5-tris(phenylmethoxy)hexanedial
CID 102478524

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal?
The IUPAC name of (2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal (CID 18610492) is (2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal.
What is the SMILES notation for (2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal?
The canonical SMILES for (2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal is C[C@H](O)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=O)OCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal?
The InChIKey is KOOJXHLFDULJNO-XVZMSMGLSA-N. The full InChI is InChI=1S/C27H30O5/c1-21(29)26(31-19-23-13-7-3-8-14-23)27(32-20-24-15-9-4-10-16-24)25(17-28)30-18-22-11-5-2-6-12-22/h2-17,21,25-27,29H,18-20H2,1H3/t21-,25+,26+,27-/m0/s1.
What are the key properties of (2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal?
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal has a molecular weight of 434.53 g/mol, XLogP of 4.32, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal is sourced from PubChem (CID 18610492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).