(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol

C9H18O7 — CID 70273203

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
SMILESOCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H18O7/c10-2-1-3-15-9-8(14)7(13)6(12)5(4-11)16-9/h5-14H,1-4H2/t5-,6+,7+,8-,9+/m1/s1
InChIKeyNZVFKYQBYRSBTH-NXRLNHOXSA-N
MW238.24 g/mol
LogP-2.81
Rot. Bonds5

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol (PubChem CID 70273203) has the molecular formula C9H18O7 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
PubChem CID70273203
Molecular FormulaC9H18O7
Molecular Weight238.24 g/mol
Exact Mass238.11
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
SMILESOCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H18O7/c10-2-1-3-15-9-8(14)7(13)6(12)5(4-11)16-9/h5-14H,1-4H2/t5-,6+,7+,8-,9+/m1/s1
InChIKeyNZVFKYQBYRSBTH-NXRLNHOXSA-N
XLogP-2.81
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-2.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 53469479
(3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol
CID 118909583
(3R,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18602519
(2S,3S,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137348722
(3S,4R,5S,6S)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;hydroiodide
CID 174743450
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4,5-triol
CID 87575557
(2S,3R,4R,5R,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14393381
(5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol
CID 129018324
(2R,3S,4S,5S,6R)-2-(4-aminobutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66764747
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882
(3S,5S,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 121392259

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol (CID 70273203) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol is OCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol?
The InChIKey is NZVFKYQBYRSBTH-NXRLNHOXSA-N. The full InChI is InChI=1S/C9H18O7/c10-2-1-3-15-9-8(14)7(13)6(12)5(4-11)16-9/h5-14H,1-4H2/t5-,6+,7+,8-,9+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol has a molecular weight of 238.24 g/mol, XLogP of -2.81, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol is sourced from PubChem (CID 70273203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).