[(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

C25H29ClO8 — CID 169433012

IUPAC[(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
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)O[C@H](CO)[C@H]1O
InChIInChI=1S/C25H29ClO8/c1-14(28)32-25-22(29)21(12-27)34-24(23(25)30)16-4-7-20(26)17(11-16)10-15-2-5-18(6-3-15)33-19-8-9-31-13-19/h2-7,11,19,21-25,27,29-30H,8-10,12-13H2,1H3/t19-,21+,22+,23-,24-,25-/m0/s1
InChIKeyREPYAUDMTWGFLL-FCBBFLBBSA-N
MW492.95 g/mol
LogP2.18
Rot. Bonds7

About [(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

[(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 (PubChem CID 169433012) has the molecular formula C25H29ClO8 and a molecular weight of 492.95 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID169433012
Molecular FormulaC25H29ClO8
Molecular Weight492.95 g/mol
Exact Mass492.16
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)O[C@H](CO)[C@H]1O
InChIInChI=1S/C25H29ClO8/c1-14(28)32-25-22(29)21(12-27)34-24(23(25)30)16-4-7-20(26)17(11-16)10-15-2-5-18(6-3-15)33-19-8-9-31-13-19/h2-7,11,19,21-25,27,29-30H,8-10,12-13H2,1H3/t19-,21+,22+,23-,24-,25-/m0/s1
InChIKeyREPYAUDMTWGFLL-FCBBFLBBSA-N
XLogP2.18
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.95
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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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
(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
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 158394944
(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
2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 118457957
(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
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 71085530
2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 73065509
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-iodo-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxane-3,4,5-triol
CID 151697058

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1[C@@H](O)[C@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)O[C@H](CO)[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is REPYAUDMTWGFLL-FCBBFLBBSA-N. The full InChI is InChI=1S/C25H29ClO8/c1-14(28)32-25-22(29)21(12-27)34-24(23(25)30)16-4-7-20(26)17(11-16)10-15-2-5-18(6-3-15)33-19-8-9-31-13-19/h2-7,11,19,21-25,27,29-30H,8-10,12-13H2,1H3/t19-,21+,22+,23-,24-,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 492.95 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 169433012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).