(2R,4S,5S)-2-[[(2S,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol

C14H23Cl3O8 — CID 88973228

IUPAC(2R,4S,5S)-2-[[(2S,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1O[C@H](COC[C@]2(CCl)O[C@H](CCl)C(O)[C@H]2O)C(O)[C@H](O)[C@@H]1Cl
InChIInChI=1S/C14H23Cl3O8/c15-1-6-11(20)13(22)14(4-16,25-6)5-23-3-8-10(19)12(21)9(17)7(2-18)24-8/h6-13,18-22H,1-5H2/t6-,7?,8-,9-,10?,11?,12-,13-,14+/m1/s1
InChIKeyXXZDHIMUUXKXDC-UKHZKQGOSA-N
MW425.69 g/mol
LogP-1.57
Rot. Bonds7

About (2R,4S,5S)-2-[[(2S,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol

(2R,4S,5S)-2-[[(2S,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 88973228) has the molecular formula C14H23Cl3O8 and a molecular weight of 425.69 g/mol. Its IUPAC name is (2R,4S,5S)-2-[[(2S,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,4S,5S)-2-[[(2S,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID88973228
Molecular FormulaC14H23Cl3O8
Molecular Weight425.69 g/mol
Exact Mass424.05
IUPAC Name(2R,4S,5S)-2-[[(2S,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1O[C@H](COC[C@]2(CCl)O[C@H](CCl)C(O)[C@H]2O)C(O)[C@H](O)[C@@H]1Cl
InChIInChI=1S/C14H23Cl3O8/c15-1-6-11(20)13(22)14(4-16,25-6)5-23-3-8-10(19)12(21)9(17)7(2-18)24-8/h6-13,18-22H,1-5H2/t6-,7?,8-,9-,10?,11?,12-,13-,14+/m1/s1
InChIKeyXXZDHIMUUXKXDC-UKHZKQGOSA-N
XLogP-1.57
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.69
LogP ≤ 5-1.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2R,4S,5S)-2-[[(2S,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol with MolForge

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Related Compounds

2-[(2S,5R)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
CID 133126621
(2R,4S,5R)-2-[(2R,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
CID 140847017
(2R,3R,4R,5S,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol;hydrate
CID 139058741
(2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59782475
(2R,4R,5S)-2-[[(2R,4R,5R)-2-[[(2R,4R,5R)-2-[[(2R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164831265
(2S,3R,4R,5R,6R)-5-chloro-2-[(2S,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 57231876
(1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol;(3S,6R)-2-(hydroxymethyl)-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol;(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 158764070
[(2R,4R,5S)-2-[[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 70862749
(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5R)-2,5-bis(chloromethyl)-3-hydroxy-4-iodooxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
CID 14558770
(3R,4R,5R,6R)-2-[(3R,4S,5R)-4-bromo-2,5-bis(chloromethyl)-3-hydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
CID 156614229
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67592697
(1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 90897149

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[[(2S,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,4S,5S)-2-[[(2S,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol (CID 88973228) is (2R,4S,5S)-2-[[(2S,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,4S,5S)-2-[[(2S,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,4S,5S)-2-[[(2S,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol is OCC1O[C@H](COC[C@]2(CCl)O[C@H](CCl)C(O)[C@H]2O)C(O)[C@H](O)[C@@H]1Cl.
What is the InChIKey of (2R,4S,5S)-2-[[(2S,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is XXZDHIMUUXKXDC-UKHZKQGOSA-N. The full InChI is InChI=1S/C14H23Cl3O8/c15-1-6-11(20)13(22)14(4-16,25-6)5-23-3-8-10(19)12(21)9(17)7(2-18)24-8/h6-13,18-22H,1-5H2/t6-,7?,8-,9-,10?,11?,12-,13-,14+/m1/s1.
What are the key properties of (2R,4S,5S)-2-[[(2S,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol?
(2R,4S,5S)-2-[[(2S,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 425.69 g/mol, XLogP of -1.57, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-2-[[(2S,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 88973228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).