(3R,4R,5S)-5-[(1S)-3-deuterio-1,2-dihydroxypent-2-enyl]oxolane-2,3,4-triol

C9H16O6 — CID 141098525

IUPAC(3R,4R,5S)-5-[(1S)-3-deuterio-1,2-dihydroxypent-2-enyl]oxolane-2,3,4-triol
SMILES[2H]C(CC)=C(O)[C@@H](O)[C@H]1OC(O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O6/c1-2-3-4(10)5(11)8-6(12)7(13)9(14)15-8/h3,5-14H,2H2,1H3/t5-,6-,7-,8-,9?/m1/s1/i3D
InChIKeyGLCIWWDTRSPYRQ-ZMNZFUEJSA-N
MW221.23 g/mol
LogP-1.36
Rot. Bonds3

About (3R,4R,5S)-5-[(1S)-3-deuterio-1,2-dihydroxypent-2-enyl]oxolane-2,3,4-triol

(3R,4R,5S)-5-[(1S)-3-deuterio-1,2-dihydroxypent-2-enyl]oxolane-2,3,4-triol (PubChem CID 141098525) has the molecular formula C9H16O6 and a molecular weight of 221.23 g/mol. Its IUPAC name is (3R,4R,5S)-5-[(1S)-3-deuterio-1,2-dihydroxypent-2-enyl]oxolane-2,3,4-triol.

Molecular Properties

Compound Name(3R,4R,5S)-5-[(1S)-3-deuterio-1,2-dihydroxypent-2-enyl]oxolane-2,3,4-triol
PubChem CID141098525
Molecular FormulaC9H16O6
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Name(3R,4R,5S)-5-[(1S)-3-deuterio-1,2-dihydroxypent-2-enyl]oxolane-2,3,4-triol
SMILES[2H]C(CC)=C(O)[C@@H](O)[C@H]1OC(O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O6/c1-2-3-4(10)5(11)8-6(12)7(13)9(14)15-8/h3,5-14H,2H2,1H3/t5-,6-,7-,8-,9?/m1/s1/i3D
InChIKeyGLCIWWDTRSPYRQ-ZMNZFUEJSA-N
XLogP-1.36
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Isopropylidene-d-mannofuranose
CID 68636695
Isopropylideneglucofuranose
CID 69082566
Isopropylidene-alpha-d-glucofuranose
CID 129850373
Isopropylidene-alpha-d-xylofuranose
CID 129881709
Propylidene-d-glucofuranose
CID 129888236
(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 11009419
(Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol
CID 11821409
(2R,3S,4S,5E)-2-(hydroxymethyl)-5-pentylideneoxolane-3,4-diol
CID 91235356
Di-isopropylidene-3-allyl-glucofuranose
CID 129699620
Isopropylidene-beta-d-mannofuranose
CID 129702080
Propylidene-e-d-glucofuranose
CID 129712293
Diisopropylidenesorbofuranose
CID 129714282

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-[(1S)-3-deuterio-1,2-dihydroxypent-2-enyl]oxolane-2,3,4-triol?
The IUPAC name of (3R,4R,5S)-5-[(1S)-3-deuterio-1,2-dihydroxypent-2-enyl]oxolane-2,3,4-triol (CID 141098525) is (3R,4R,5S)-5-[(1S)-3-deuterio-1,2-dihydroxypent-2-enyl]oxolane-2,3,4-triol.
What is the SMILES notation for (3R,4R,5S)-5-[(1S)-3-deuterio-1,2-dihydroxypent-2-enyl]oxolane-2,3,4-triol?
The canonical SMILES for (3R,4R,5S)-5-[(1S)-3-deuterio-1,2-dihydroxypent-2-enyl]oxolane-2,3,4-triol is [2H]C(CC)=C(O)[C@@H](O)[C@H]1OC(O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5S)-5-[(1S)-3-deuterio-1,2-dihydroxypent-2-enyl]oxolane-2,3,4-triol?
The InChIKey is GLCIWWDTRSPYRQ-ZMNZFUEJSA-N. The full InChI is InChI=1S/C9H16O6/c1-2-3-4(10)5(11)8-6(12)7(13)9(14)15-8/h3,5-14H,2H2,1H3/t5-,6-,7-,8-,9?/m1/s1/i3D.
What are the key properties of (3R,4R,5S)-5-[(1S)-3-deuterio-1,2-dihydroxypent-2-enyl]oxolane-2,3,4-triol?
(3R,4R,5S)-5-[(1S)-3-deuterio-1,2-dihydroxypent-2-enyl]oxolane-2,3,4-triol has a molecular weight of 221.23 g/mol, XLogP of -1.36, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-[(1S)-3-deuterio-1,2-dihydroxypent-2-enyl]oxolane-2,3,4-triol is sourced from PubChem (CID 141098525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).