(3S,4R,5R)-2-(hydroxymethyl)-2-(1,1,2-tritritioprop-2-enoxy)oxane-3,4,5-triol

C9H16O6 — CID 54040626

IUPAC(3S,4R,5R)-2-(hydroxymethyl)-2-(1,1,2-tritritioprop-2-enoxy)oxane-3,4,5-triol
SMILES[3H]C(=C)C([3H])([3H])OC1(CO)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H16O6/c1-2-3-14-9(5-10)8(13)7(12)6(11)4-15-9/h2,6-8,10-13H,1,3-5H2/t6-,7-,8+,9?/m1/s1/i2T,3T2
InChIKeyLMBGMRFQWPWGPK-DMTIKQQXSA-N
MW226.25 g/mol
LogP-2.01
Rot. Bonds4

About (3S,4R,5R)-2-(hydroxymethyl)-2-(1,1,2-tritritioprop-2-enoxy)oxane-3,4,5-triol

(3S,4R,5R)-2-(hydroxymethyl)-2-(1,1,2-tritritioprop-2-enoxy)oxane-3,4,5-triol (PubChem CID 54040626) has the molecular formula C9H16O6 and a molecular weight of 226.25 g/mol. Its IUPAC name is (3S,4R,5R)-2-(hydroxymethyl)-2-(1,1,2-tritritioprop-2-enoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4R,5R)-2-(hydroxymethyl)-2-(1,1,2-tritritioprop-2-enoxy)oxane-3,4,5-triol
PubChem CID54040626
Molecular FormulaC9H16O6
Molecular Weight226.25 g/mol
Exact Mass226.12
IUPAC Name(3S,4R,5R)-2-(hydroxymethyl)-2-(1,1,2-tritritioprop-2-enoxy)oxane-3,4,5-triol
SMILES[3H]C(=C)C([3H])([3H])OC1(CO)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H16O6/c1-2-3-14-9(5-10)8(13)7(12)6(11)4-15-9/h2,6-8,10-13H,1,3-5H2/t6-,7-,8+,9?/m1/s1/i2T,3T2
InChIKeyLMBGMRFQWPWGPK-DMTIKQQXSA-N
XLogP-2.01
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-2.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5S)-2-(hydroxymethyl)-2-prop-2-enoxyoxane-3,4,5-triol
CID 102044235
(2S,3S,4S,5S)-2-(2-chloroethoxy)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 98091406
(2R,3S,4R,5R)-2-ethoxy-2-(hydroxymethyl)oxane-3,4,5-triol
CID 6325163
(2R,3S,4R,5R)-2-(hydroxymethyl)-2-propoxyoxane-3,4,5-triol
CID 102044238
(2R,3S,4R,5S)-2-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 101231917
(2R,3S,4R,5S)-2-dodecoxy-2-(hydroxymethyl)oxane-3,4,5-triol
CID 101009512
(2R,3S,4S,5R)-2-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 10154424
(4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 22814148
(3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol
CID 90472720
(4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71751872
(2S,3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971021
(3S,4R,5S)-2-amino-2-(hydroxymethyl)oxane-3,4,5-triol
CID 148549511

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-(hydroxymethyl)-2-(1,1,2-tritritioprop-2-enoxy)oxane-3,4,5-triol?
The IUPAC name of (3S,4R,5R)-2-(hydroxymethyl)-2-(1,1,2-tritritioprop-2-enoxy)oxane-3,4,5-triol (CID 54040626) is (3S,4R,5R)-2-(hydroxymethyl)-2-(1,1,2-tritritioprop-2-enoxy)oxane-3,4,5-triol.
What is the SMILES notation for (3S,4R,5R)-2-(hydroxymethyl)-2-(1,1,2-tritritioprop-2-enoxy)oxane-3,4,5-triol?
The canonical SMILES for (3S,4R,5R)-2-(hydroxymethyl)-2-(1,1,2-tritritioprop-2-enoxy)oxane-3,4,5-triol is [3H]C(=C)C([3H])([3H])OC1(CO)OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-2-(hydroxymethyl)-2-(1,1,2-tritritioprop-2-enoxy)oxane-3,4,5-triol?
The InChIKey is LMBGMRFQWPWGPK-DMTIKQQXSA-N. The full InChI is InChI=1S/C9H16O6/c1-2-3-14-9(5-10)8(13)7(12)6(11)4-15-9/h2,6-8,10-13H,1,3-5H2/t6-,7-,8+,9?/m1/s1/i2T,3T2.
What are the key properties of (3S,4R,5R)-2-(hydroxymethyl)-2-(1,1,2-tritritioprop-2-enoxy)oxane-3,4,5-triol?
(3S,4R,5R)-2-(hydroxymethyl)-2-(1,1,2-tritritioprop-2-enoxy)oxane-3,4,5-triol has a molecular weight of 226.25 g/mol, XLogP of -2.01, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-(hydroxymethyl)-2-(1,1,2-tritritioprop-2-enoxy)oxane-3,4,5-triol is sourced from PubChem (CID 54040626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).