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

C27H29FO5 — CID 90726684

IUPAC(2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride
SMILESC[C@@H](O)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)F
InChIInChI=1S/C27H29FO5/c1-20(29)24(31-17-21-11-5-2-6-12-21)25(32-18-22-13-7-3-8-14-22)26(27(28)30)33-19-23-15-9-4-10-16-23/h2-16,20,24-26,29H,17-19H2,1H3/t20-,24+,25+,26-/m1/s1
InChIKeySTIMKFSFEYIESP-IFKAHUTRSA-N
MW452.52 g/mol
LogP4.62
Rot. Bonds13

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

(2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride (PubChem CID 90726684) has the molecular formula C27H29FO5 and a molecular weight of 452.52 g/mol. Its IUPAC name is (2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride.

Molecular Properties

Compound Name(2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride
PubChem CID90726684
Molecular FormulaC27H29FO5
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name(2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride
SMILESC[C@@H](O)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)F
InChIInChI=1S/C27H29FO5/c1-20(29)24(31-17-21-11-5-2-6-12-21)25(32-18-22-13-7-3-8-14-22)26(27(28)30)33-19-23-15-9-4-10-16-23/h2-16,20,24-26,29H,17-19H2,1H3/t20-,24+,25+,26-/m1/s1
InChIKeySTIMKFSFEYIESP-IFKAHUTRSA-N
XLogP4.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate
CID 11791672
(3S,4S,5S)-5-hydroxy-1-phenyl-3,4-bis(phenylmethoxy)hexan-1-one
CID 10024186
3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride
CID 118069123
N-[(2R,3R,4S,5R)-5-hydroxy-1-oxo-3,4-bis(phenylmethoxy)hexan-2-yl]acetamide
CID 18610472
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
2-methyl-4-phenylmethoxyhexane-1,3,5-triol
CID 123316682
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
CID 102255359

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride?
The IUPAC name of (2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride (CID 90726684) is (2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride.
What is the SMILES notation for (2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride?
The canonical SMILES for (2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride is C[C@@H](O)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)F.
What is the InChIKey of (2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride?
The InChIKey is STIMKFSFEYIESP-IFKAHUTRSA-N. The full InChI is InChI=1S/C27H29FO5/c1-20(29)24(31-17-21-11-5-2-6-12-21)25(32-18-22-13-7-3-8-14-22)26(27(28)30)33-19-23-15-9-4-10-16-23/h2-16,20,24-26,29H,17-19H2,1H3/t20-,24+,25+,26-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride?
(2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride has a molecular weight of 452.52 g/mol, XLogP of 4.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride is sourced from PubChem (CID 90726684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).