(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol

C9H18O7 — CID 163764243

IUPAC(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
SMILESCC(CO)OC1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C9H18O7/c1-4(2-10)15-9-8(14)7(13)6(12)5(3-11)16-9/h4-14H,2-3H2,1H3/t4?,5?,6-,7+,8?,9?/m1/s1
InChIKeyQMTIZJYZJXBOHM-SZGANYFXSA-N
MW238.24 g/mol
LogP-2.82
Rot. Bonds4

About (3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol

(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol (PubChem CID 163764243) has the molecular formula C9H18O7 and a molecular weight of 238.24 g/mol. Its IUPAC name is (3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
PubChem CID163764243
Molecular FormulaC9H18O7
Molecular Weight238.24 g/mol
Exact Mass238.11
IUPAC Name(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
SMILESCC(CO)OC1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C9H18O7/c1-4(2-10)15-9-8(14)7(13)6(12)5(3-11)16-9/h4-14H,2-3H2,1H3/t4?,5?,6-,7+,8?,9?/m1/s1
InChIKeyQMTIZJYZJXBOHM-SZGANYFXSA-N
XLogP-2.82
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-2.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,4S,5R)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163679264
(2R,3R,5S)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163580885
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488
(2S,3R,4S,5S,6R)-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10106330
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024645
potassium (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024650
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1,2,4-trihydroxypentan-3-yloxy)oxane-3,4,5-triol
CID 18639325

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol?
The IUPAC name of (3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol (CID 163764243) is (3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol.
What is the SMILES notation for (3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol?
The canonical SMILES for (3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol is CC(CO)OC1OC(CO)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol?
The InChIKey is QMTIZJYZJXBOHM-SZGANYFXSA-N. The full InChI is InChI=1S/C9H18O7/c1-4(2-10)15-9-8(14)7(13)6(12)5(3-11)16-9/h4-14H,2-3H2,1H3/t4?,5?,6-,7+,8?,9?/m1/s1.
What are the key properties of (3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol?
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol has a molecular weight of 238.24 g/mol, XLogP of -2.82, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol is sourced from PubChem (CID 163764243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).