(1S)-1-[(2R,3aR,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

C8H11Cl3O6 — CID 124838145

IUPAC(1S)-1-[(2R,3aR,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESOC[C@H](O)[C@@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@H]2[C@@H]1O
InChIInChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6+,7+/m0/s1
InChIKeyOJYGBLRPYBAHRT-ABNYENBBSA-N
MW309.53 g/mol
LogP-0.46
Rot. Bonds2

About (1S)-1-[(2R,3aR,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

(1S)-1-[(2R,3aR,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (PubChem CID 124838145) has the molecular formula C8H11Cl3O6 and a molecular weight of 309.53 g/mol. Its IUPAC name is (1S)-1-[(2R,3aR,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(2R,3aR,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
PubChem CID124838145
Molecular FormulaC8H11Cl3O6
Molecular Weight309.53 g/mol
Exact Mass307.96
IUPAC Name(1S)-1-[(2R,3aR,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESOC[C@H](O)[C@@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@H]2[C@@H]1O
InChIInChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6+,7+/m0/s1
InChIKeyOJYGBLRPYBAHRT-ABNYENBBSA-N
XLogP-0.46
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.53
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[(2R,3aR,5R,6R,6aR)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 7568325
(3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 46918488
(1R)-1-[(3aR,5R,6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 6541035
1-[(3aR,5R,6R)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 51340641
(2R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol
CID 137349473
(2S,3S,4S,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol
CID 67949243
(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 129307306
(3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 15560232
(3R,4R,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol
CID 15560221
(2R,3R,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 53249955
(2S,3aR,5R,6R,6aS)-2-(trichloromethyl)-5-[(2S,4S)-2-(trichloromethyl)-1,3-dioxolan-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 125036827
(2R,3S,4S,5S,6R)-6-(1,2-dihydroxyethyl)oxane-2,3,4,5-tetrol
CID 69188119

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,3aR,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(2R,3aR,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (CID 124838145) is (1S)-1-[(2R,3aR,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(2R,3aR,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(2R,3aR,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is OC[C@H](O)[C@@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@H]2[C@@H]1O.
What is the InChIKey of (1S)-1-[(2R,3aR,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The InChIKey is OJYGBLRPYBAHRT-ABNYENBBSA-N. The full InChI is InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6+,7+/m0/s1.
What are the key properties of (1S)-1-[(2R,3aR,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
(1S)-1-[(2R,3aR,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol has a molecular weight of 309.53 g/mol, XLogP of -0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,3aR,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is sourced from PubChem (CID 124838145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).