[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-(oxolan-3-yloxy)phenyl]methanone

C23H25ClO8 — CID 138112239

IUPAC[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-(oxolan-3-yloxy)phenyl]methanone
SMILESO=C(c1ccc(OC2CCOC2)cc1)c1cc(C2OC(CO)C(O)C(O)C2O)ccc1Cl
InChIInChI=1S/C23H25ClO8/c24-17-6-3-13(23-22(29)21(28)20(27)18(10-25)32-23)9-16(17)19(26)12-1-4-14(5-2-12)31-15-7-8-30-11-15/h1-6,9,15,18,20-23,25,27-29H,7-8,10-11H2
InChIKeyOFYBCESELYGDJT-UHFFFAOYSA-N
MW464.90 g/mol
LogP1.25
Rot. Bonds6

About [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-(oxolan-3-yloxy)phenyl]methanone

[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-(oxolan-3-yloxy)phenyl]methanone (PubChem CID 138112239) has the molecular formula C23H25ClO8 and a molecular weight of 464.90 g/mol. Its IUPAC name is [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-(oxolan-3-yloxy)phenyl]methanone.

Molecular Properties

Compound Name[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-(oxolan-3-yloxy)phenyl]methanone
PubChem CID138112239
Molecular FormulaC23H25ClO8
Molecular Weight464.90 g/mol
Exact Mass464.12
IUPAC Name[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-(oxolan-3-yloxy)phenyl]methanone
SMILESO=C(c1ccc(OC2CCOC2)cc1)c1cc(C2OC(CO)C(O)C(O)C2O)ccc1Cl
InChIInChI=1S/C23H25ClO8/c24-17-6-3-13(23-22(29)21(28)20(27)18(10-25)32-23)9-16(17)19(26)12-1-4-14(5-2-12)31-15-7-8-30-11-15/h1-6,9,15,18,20-23,25,27-29H,7-8,10-11H2
InChIKeyOFYBCESELYGDJT-UHFFFAOYSA-N
XLogP1.25
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.90
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 155899284
(3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-methoxyoxolane
CID 157117992
[2-chloro-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]phenyl]-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone
CID 130355016
[(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
2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 123979921
(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
(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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-(oxolan-3-yloxy)phenyl]methanone?
The IUPAC name of [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-(oxolan-3-yloxy)phenyl]methanone (CID 138112239) is [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-(oxolan-3-yloxy)phenyl]methanone.
What is the SMILES notation for [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-(oxolan-3-yloxy)phenyl]methanone?
The canonical SMILES for [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-(oxolan-3-yloxy)phenyl]methanone is O=C(c1ccc(OC2CCOC2)cc1)c1cc(C2OC(CO)C(O)C(O)C2O)ccc1Cl.
What is the InChIKey of [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-(oxolan-3-yloxy)phenyl]methanone?
The InChIKey is OFYBCESELYGDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO8/c24-17-6-3-13(23-22(29)21(28)20(27)18(10-25)32-23)9-16(17)19(26)12-1-4-14(5-2-12)31-15-7-8-30-11-15/h1-6,9,15,18,20-23,25,27-29H,7-8,10-11H2.
What are the key properties of [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-(oxolan-3-yloxy)phenyl]methanone?
[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-(oxolan-3-yloxy)phenyl]methanone has a molecular weight of 464.90 g/mol, XLogP of 1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-(oxolan-3-yloxy)phenyl]methanone is sourced from PubChem (CID 138112239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).