[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

C24H27ClO8 — CID 130355016

IUPAC[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
SMILESCC1(c2ccc(Cl)c(C(=O)c3ccc(O[C@H]4CCOC4)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H27ClO8/c1-24(23(30)22(29)21(28)19(11-26)33-24)14-4-7-18(25)17(10-14)20(27)13-2-5-15(6-3-13)32-16-8-9-31-12-16/h2-7,10,16,19,21-23,26,28-30H,8-9,11-12H2,1H3/t16-,19+,21+,22-,23+,24?/m0/s1
InChIKeyPAXDASJAMISVGU-JIQOUJOZSA-N
MW478.93 g/mol
LogP1.43
Rot. Bonds6

About [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

[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 (PubChem CID 130355016) has the molecular formula C24H27ClO8 and a molecular weight of 478.93 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID130355016
Molecular FormulaC24H27ClO8
Molecular Weight478.93 g/mol
Exact Mass478.14
IUPAC Name[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
SMILESCC1(c2ccc(Cl)c(C(=O)c3ccc(O[C@H]4CCOC4)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H27ClO8/c1-24(23(30)22(29)21(28)19(11-26)33-24)14-4-7-18(25)17(10-14)20(27)13-2-5-15(6-3-13)32-16-8-9-31-12-16/h2-7,10,16,19,21-23,26,28-30H,8-9,11-12H2,1H3/t16-,19+,21+,22-,23+,24?/m0/s1
InChIKeyPAXDASJAMISVGU-JIQOUJOZSA-N
XLogP1.43
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(c2ccc(Cl)c(C(=O)c3ccc(O[C@H]4CCOC4)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [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?
The InChIKey is PAXDASJAMISVGU-JIQOUJOZSA-N. The full InChI is InChI=1S/C24H27ClO8/c1-24(23(30)22(29)21(28)19(11-26)33-24)14-4-7-18(25)17(10-14)20(27)13-2-5-15(6-3-13)32-16-8-9-31-12-16/h2-7,10,16,19,21-23,26,28-30H,8-9,11-12H2,1H3/t16-,19+,21+,22-,23+,24?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 478.93 g/mol, XLogP of 1.43, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 130355016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).