(2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol

C7H13ClO5 — CID 130847553

IUPAC(2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
SMILESCO[C@]1(CCl)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H13ClO5/c1-12-7(3-8)6(11)5(10)4(2-9)13-7/h4-6,9-11H,2-3H2,1H3/t4-,5-,6-,7-/m1/s1
InChIKeyBBQFSKZUEDXCHY-DBRKOABJSA-N
MW212.63 g/mol
LogP-1.32
Rot. Bonds3

About (2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol

(2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol (PubChem CID 130847553) has the molecular formula C7H13ClO5 and a molecular weight of 212.63 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
PubChem CID130847553
Molecular FormulaC7H13ClO5
Molecular Weight212.63 g/mol
Exact Mass212.05
IUPAC Name(2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
SMILESCO[C@]1(CCl)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H13ClO5/c1-12-7(3-8)6(11)5(10)4(2-9)13-7/h4-6,9-11H,2-3H2,1H3/t4-,5-,6-,7-/m1/s1
InChIKeyBBQFSKZUEDXCHY-DBRKOABJSA-N
XLogP-1.32
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-ethyl-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 89336790
(2R,3R,5R)-2-[[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 123188389
(2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 20841988
(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
(3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 54008536
(2R,3S,4S,5R)-2-(hydroxymethyl)-2-methoxy-5-(methoxymethyl)oxolane-3,4-diol
CID 156531335
sodium [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]methanesulfonate
CID 102598037
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)-2-propan-2-yloxyoxolane-3,4-diol
CID 124638273
(2R,3S,4S,5R)-2-(2-hydroxyethylsulfanyloxy)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 70209053
(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
2-[(2S,5R)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
CID 133126621
(2R)-2-butoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 154790998

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol (CID 130847553) is (2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol is CO[C@]1(CCl)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol?
The InChIKey is BBQFSKZUEDXCHY-DBRKOABJSA-N. The full InChI is InChI=1S/C7H13ClO5/c1-12-7(3-8)6(11)5(10)4(2-9)13-7/h4-6,9-11H,2-3H2,1H3/t4-,5-,6-,7-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol?
(2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol has a molecular weight of 212.63 g/mol, XLogP of -1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol is sourced from PubChem (CID 130847553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).