(2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one

C21H25ClO7 — CID 126673820

IUPAC(2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one
SMILESCCOc1ccc(Cc2cc(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc2Cl)cc1
InChIInChI=1S/C21H25ClO7/c1-2-29-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)18(25)20(27)21(28)19(26)17(24)11-23/h3-8,10,17,19-21,23-24,26-28H,2,9,11H2,1H3/t17-,19-,20+,21+/m1/s1
InChIKeyMHCCOYDGAGOVAQ-PBASOCQRSA-N
MW424.88 g/mol
LogP0.95
Rot. Bonds10

About (2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one

(2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one (PubChem CID 126673820) has the molecular formula C21H25ClO7 and a molecular weight of 424.88 g/mol. Its IUPAC name is (2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one.

Molecular Properties

Compound Name(2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one
PubChem CID126673820
Molecular FormulaC21H25ClO7
Molecular Weight424.88 g/mol
Exact Mass424.13
IUPAC Name(2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one
SMILESCCOc1ccc(Cc2cc(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc2Cl)cc1
InChIInChI=1S/C21H25ClO7/c1-2-29-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)18(25)20(27)21(28)19(26)17(24)11-23/h3-8,10,17,19-21,23-24,26-28H,2,9,11H2,1H3/t17-,19-,20+,21+/m1/s1
InChIKeyMHCCOYDGAGOVAQ-PBASOCQRSA-N
XLogP0.95
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one
CID 169451490
1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one
CID 175442938
(2R)-1-[4-chloro-3-[(4-pyrimidin-2-yloxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one
CID 175442955
(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione
CID 175306498
4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane
CID 161337018
(2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol
CID 166639277
4-ethoxy-N-[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]benzamide
CID 20844228
(4R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 163202917
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone
CID 143751054
1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methanamine
CID 145366496
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one?
The IUPAC name of (2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one (CID 126673820) is (2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one.
What is the SMILES notation for (2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one?
The canonical SMILES for (2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one is CCOc1ccc(Cc2cc(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc2Cl)cc1.
What is the InChIKey of (2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one?
The InChIKey is MHCCOYDGAGOVAQ-PBASOCQRSA-N. The full InChI is InChI=1S/C21H25ClO7/c1-2-29-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)18(25)20(27)21(28)19(26)17(24)11-23/h3-8,10,17,19-21,23-24,26-28H,2,9,11H2,1H3/t17-,19-,20+,21+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one?
(2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one has a molecular weight of 424.88 g/mol, XLogP of 0.95, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one is sourced from PubChem (CID 126673820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).