(3S)-2-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]pentane-1,3,4-triol

C10H22O8 — CID 89098556

IUPAC(3S)-2-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]pentane-1,3,4-triol
SMILESCC(O)[C@H](O)C(CO)O[C@H](CO)OC(CO)CO
InChIInChI=1S/C10H22O8/c1-6(15)10(16)8(4-13)18-9(5-14)17-7(2-11)3-12/h6-16H,2-5H2,1H3/t6?,8?,9-,10+/m1/s1
InChIKeyHJZSIMQSHSJKPT-HEVNLOSJSA-N
MW270.28 g/mol
LogP-3.21
Rot. Bonds10

About (3S)-2-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]pentane-1,3,4-triol

(3S)-2-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]pentane-1,3,4-triol (PubChem CID 89098556) has the molecular formula C10H22O8 and a molecular weight of 270.28 g/mol. Its IUPAC name is (3S)-2-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]pentane-1,3,4-triol.

Molecular Properties

Compound Name(3S)-2-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]pentane-1,3,4-triol
PubChem CID89098556
Molecular FormulaC10H22O8
Molecular Weight270.28 g/mol
Exact Mass270.13
IUPAC Name(3S)-2-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]pentane-1,3,4-triol
SMILESCC(O)[C@H](O)C(CO)O[C@H](CO)OC(CO)CO
InChIInChI=1S/C10H22O8/c1-6(15)10(16)8(4-13)18-9(5-14)17-7(2-11)3-12/h6-16H,2-5H2,1H3/t6?,8?,9-,10+/m1/s1
InChIKeyHJZSIMQSHSJKPT-HEVNLOSJSA-N
XLogP-3.21
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.28
LogP ≤ 5-3.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S)-2-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]pentane-1,3,4-triol with MolForge

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Related Compounds

(3S)-4-propan-2-yloxypentane-1,2,3,5-tetrol
CID 88926803
2-(1-hydroxypropan-2-yloxy)propane-1,3-diol
CID 54551679
(3S,4R)-2-[1-(2-bromophenoxy)ethoxy]pentane-1,3,4-triol
CID 89349198
(3R,4R)-pentane-1,2,3,4-tetrol
CID 89370817
2-(1-hydroxy-2-methylpentan-3-yl)oxypropane-1,3-diol
CID 89209098
(2R,3S)-3-[(2R)-1-hydroxy-3-methoxypropan-2-yl]oxypentan-2-ol
CID 88881367
(2S)-4-amino-3-[(1S)-1-[(2R,5S)-3,5-diamino-1-hydroxyheptan-2-yl]oxy-2-hydroxyethoxy]butane-1,2-diol
CID 89285463
2,3,4-trimethoxyhexane-1,5-diol
CID 71440340
2-[2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]propane-1,3-diol
CID 134863100
(2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol
CID 176637689
(2S,3S,4S,5R)-hexane-2,3,4,5-tetrol
CID 92527383
(3S)-2-[(2S)-2-azido-1,3-dihydroxypropoxy]butane-1,3-diol
CID 90352756

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]pentane-1,3,4-triol?
The IUPAC name of (3S)-2-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]pentane-1,3,4-triol (CID 89098556) is (3S)-2-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]pentane-1,3,4-triol.
What is the SMILES notation for (3S)-2-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]pentane-1,3,4-triol?
The canonical SMILES for (3S)-2-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]pentane-1,3,4-triol is CC(O)[C@H](O)C(CO)O[C@H](CO)OC(CO)CO.
What is the InChIKey of (3S)-2-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]pentane-1,3,4-triol?
The InChIKey is HJZSIMQSHSJKPT-HEVNLOSJSA-N. The full InChI is InChI=1S/C10H22O8/c1-6(15)10(16)8(4-13)18-9(5-14)17-7(2-11)3-12/h6-16H,2-5H2,1H3/t6?,8?,9-,10+/m1/s1.
What are the key properties of (3S)-2-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]pentane-1,3,4-triol?
(3S)-2-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]pentane-1,3,4-triol has a molecular weight of 270.28 g/mol, XLogP of -3.21, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]pentane-1,3,4-triol is sourced from PubChem (CID 89098556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).