(2R,3S)-4-(3,5-dihydroxypentoxy)butane-1,2,3-triol

C9H20O6 — CID 175479329

IUPAC(2R,3S)-4-(3,5-dihydroxypentoxy)butane-1,2,3-triol
SMILESOCCC(O)CCOC[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H20O6/c10-3-1-7(12)2-4-15-6-9(14)8(13)5-11/h7-14H,1-6H2/t7?,8-,9+/m1/s1
InChIKeyKVVXNMVBJDHPDC-ASODMVGOSA-N
MW224.25 g/mol
LogP-2.15
Rot. Bonds9

About (2R,3S)-4-(3,5-dihydroxypentoxy)butane-1,2,3-triol

(2R,3S)-4-(3,5-dihydroxypentoxy)butane-1,2,3-triol (PubChem CID 175479329) has the molecular formula C9H20O6 and a molecular weight of 224.25 g/mol. Its IUPAC name is (2R,3S)-4-(3,5-dihydroxypentoxy)butane-1,2,3-triol.

Molecular Properties

Compound Name(2R,3S)-4-(3,5-dihydroxypentoxy)butane-1,2,3-triol
PubChem CID175479329
Molecular FormulaC9H20O6
Molecular Weight224.25 g/mol
Exact Mass224.13
IUPAC Name(2R,3S)-4-(3,5-dihydroxypentoxy)butane-1,2,3-triol
SMILESOCCC(O)CCOC[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H20O6/c10-3-1-7(12)2-4-15-6-9(14)8(13)5-11/h7-14H,1-6H2/t7?,8-,9+/m1/s1
InChIKeyKVVXNMVBJDHPDC-ASODMVGOSA-N
XLogP-2.15
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 5-2.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxypentane-1,3-diol
CID 87719157
(3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol
CID 163197474
6-(2-hydroxyethoxy)hexane-1,2,3,4,5-pentol
CID 22287921
4-[3-(methoxymethoxy)propoxy]butane-1,2,3-triol
CID 71369037
(3R)-5-phenylmethoxypentane-1,3-diol
CID 73332901
(2R,3R)-4-sulfanyloxybutane-1,2,3-triol
CID 88547398
6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol
CID 550069
3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile
CID 20747913
4-(2-butoxyethoxy)butane-1,3-diol
CID 174811578
5-(2-phenylmethoxyethoxy)pentane-1,3-diol
CID 66870835
4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol
CID 177262204
(2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol
CID 87640100

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-(3,5-dihydroxypentoxy)butane-1,2,3-triol?
The IUPAC name of (2R,3S)-4-(3,5-dihydroxypentoxy)butane-1,2,3-triol (CID 175479329) is (2R,3S)-4-(3,5-dihydroxypentoxy)butane-1,2,3-triol.
What is the SMILES notation for (2R,3S)-4-(3,5-dihydroxypentoxy)butane-1,2,3-triol?
The canonical SMILES for (2R,3S)-4-(3,5-dihydroxypentoxy)butane-1,2,3-triol is OCCC(O)CCOC[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S)-4-(3,5-dihydroxypentoxy)butane-1,2,3-triol?
The InChIKey is KVVXNMVBJDHPDC-ASODMVGOSA-N. The full InChI is InChI=1S/C9H20O6/c10-3-1-7(12)2-4-15-6-9(14)8(13)5-11/h7-14H,1-6H2/t7?,8-,9+/m1/s1.
What are the key properties of (2R,3S)-4-(3,5-dihydroxypentoxy)butane-1,2,3-triol?
(2R,3S)-4-(3,5-dihydroxypentoxy)butane-1,2,3-triol has a molecular weight of 224.25 g/mol, XLogP of -2.15, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-(3,5-dihydroxypentoxy)butane-1,2,3-triol is sourced from PubChem (CID 175479329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).