(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

C10H10Cl6O6 — CID 125036827

IUPAC(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
SMILESO[C@H]1[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@H]2O[C@H]1[C@@H]1CO[C@H](C(Cl)(Cl)Cl)O1
InChIInChI=1S/C10H10Cl6O6/c11-9(12,13)7-18-1-2(19-7)4-3(17)5-6(20-4)22-8(21-5)10(14,15)16/h2-8,17H,1H2/t2-,3+,4-,5-,6+,7-,8-/m0/s1
InChIKeyYYRLUIQHYPPKGI-IWGMIPLFSA-N
MW438.90 g/mol
LogP2.30
Rot. Bonds1

About (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

(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 (PubChem CID 125036827) has the molecular formula C10H10Cl6O6 and a molecular weight of 438.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125036827
Molecular FormulaC10H10Cl6O6
Molecular Weight438.90 g/mol
Exact Mass435.86
IUPAC Name(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
SMILESO[C@H]1[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@H]2O[C@H]1[C@@H]1CO[C@H](C(Cl)(Cl)Cl)O1
InChIInChI=1S/C10H10Cl6O6/c11-9(12,13)7-18-1-2(19-7)4-3(17)5-6(20-4)22-8(21-5)10(14,15)16/h2-8,17H,1H2/t2-,3+,4-,5-,6+,7-,8-/m0/s1
InChIKeyYYRLUIQHYPPKGI-IWGMIPLFSA-N
XLogP2.30
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

2-tert-butyl-5-(2-tert-butyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 166083295
(3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 46918488
(1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol
CID 11366658
(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
(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
(1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 24838354
N'-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]-N,N,N'-trimethylpropanediamide
CID 171448377
(1R,2R,4S,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol
CID 13145602
(1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol
CID 98289950
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 170264987
2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol
CID 130145131
(1R,2R,3S,4S,5R)-2,3-dichloro-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 130847537

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@H]1[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@H]2O[C@H]1[C@@H]1CO[C@H](C(Cl)(Cl)Cl)O1.
What is the InChIKey of (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?
The InChIKey is YYRLUIQHYPPKGI-IWGMIPLFSA-N. The full InChI is InChI=1S/C10H10Cl6O6/c11-9(12,13)7-18-1-2(19-7)4-3(17)5-6(20-4)22-8(21-5)10(14,15)16/h2-8,17H,1H2/t2-,3+,4-,5-,6+,7-,8-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 438.90 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125036827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).