(2R,3S,6R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3-hydroxy-2-(hydroxymethyl)oxan-4-one

C23H25ClO6 — CID 118973956

IUPAC(2R,3S,6R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3-hydroxy-2-(hydroxymethyl)oxan-4-one
SMILESO=C1C[C@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)O[C@H](CO)[C@@H]1O
InChIInChI=1S/C23H25ClO6/c24-19-6-3-15(21-11-20(26)23(27)22(12-25)30-21)10-16(19)9-14-1-4-17(5-2-14)29-18-7-8-28-13-18/h1-6,10,18,21-23,25,27H,7-9,11-13H2/t18-,21+,22+,23+/m0/s1
InChIKeyIGTZQHCWRZAZNF-JBJBFBLISA-N
MW432.90 g/mol
LogP2.85
Rot. Bonds6

About (2R,3S,6R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3-hydroxy-2-(hydroxymethyl)oxan-4-one

(2R,3S,6R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3-hydroxy-2-(hydroxymethyl)oxan-4-one (PubChem CID 118973956) has the molecular formula C23H25ClO6 and a molecular weight of 432.90 g/mol. Its IUPAC name is (2R,3S,6R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3-hydroxy-2-(hydroxymethyl)oxan-4-one.

Molecular Properties

Compound Name(2R,3S,6R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3-hydroxy-2-(hydroxymethyl)oxan-4-one
PubChem CID118973956
Molecular FormulaC23H25ClO6
Molecular Weight432.90 g/mol
Exact Mass432.13
IUPAC Name(2R,3S,6R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3-hydroxy-2-(hydroxymethyl)oxan-4-one
SMILESO=C1C[C@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)O[C@H](CO)[C@@H]1O
InChIInChI=1S/C23H25ClO6/c24-19-6-3-15(21-11-20(26)23(27)22(12-25)30-21)10-16(19)9-14-1-4-17(5-2-14)29-18-7-8-28-13-18/h1-6,10,18,21-23,25,27H,7-9,11-13H2/t18-,21+,22+,23+/m0/s1
InChIKeyIGTZQHCWRZAZNF-JBJBFBLISA-N
XLogP2.85
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91827936
2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 118457957
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 123979921
(3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol
CID 126639439
[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 169433012
(2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol
CID 163761528
(3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-methoxyoxolane
CID 157117992
(2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid
CID 164575414
(2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid;hydrochloride
CID 164575413
(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 156613985
(3S)-3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane
CID 118457980

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3-hydroxy-2-(hydroxymethyl)oxan-4-one?
The IUPAC name of (2R,3S,6R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3-hydroxy-2-(hydroxymethyl)oxan-4-one (CID 118973956) is (2R,3S,6R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3-hydroxy-2-(hydroxymethyl)oxan-4-one.
What is the SMILES notation for (2R,3S,6R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3-hydroxy-2-(hydroxymethyl)oxan-4-one?
The canonical SMILES for (2R,3S,6R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3-hydroxy-2-(hydroxymethyl)oxan-4-one is O=C1C[C@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)O[C@H](CO)[C@@H]1O.
What is the InChIKey of (2R,3S,6R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3-hydroxy-2-(hydroxymethyl)oxan-4-one?
The InChIKey is IGTZQHCWRZAZNF-JBJBFBLISA-N. The full InChI is InChI=1S/C23H25ClO6/c24-19-6-3-15(21-11-20(26)23(27)22(12-25)30-21)10-16(19)9-14-1-4-17(5-2-14)29-18-7-8-28-13-18/h1-6,10,18,21-23,25,27H,7-9,11-13H2/t18-,21+,22+,23+/m0/s1.
What are the key properties of (2R,3S,6R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3-hydroxy-2-(hydroxymethyl)oxan-4-one?
(2R,3S,6R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3-hydroxy-2-(hydroxymethyl)oxan-4-one has a molecular weight of 432.90 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3-hydroxy-2-(hydroxymethyl)oxan-4-one is sourced from PubChem (CID 118973956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).