(3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C7H10Cl3NO4 — CID 46918488

IUPAC(3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESNC[C@@H]1O[C@@H]2OC(C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O
InChIInChI=1S/C7H10Cl3NO4/c8-7(9,10)6-14-4-3(12)2(1-11)13-5(4)15-6/h2-6,12H,1,11H2/t2-,3-,4+,5+,6?/m0/s1
InChIKeyWBCDXIOPLPDKMD-JFNONXLTSA-N
MW278.52 g/mol
LogP0.14
Rot. Bonds1

About (3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 46918488) has the molecular formula C7H10Cl3NO4 and a molecular weight of 278.52 g/mol. Its IUPAC name is (3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID46918488
Molecular FormulaC7H10Cl3NO4
Molecular Weight278.52 g/mol
Exact Mass276.97
IUPAC Name(3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESNC[C@@H]1O[C@@H]2OC(C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O
InChIInChI=1S/C7H10Cl3NO4/c8-7(9,10)6-14-4-3(12)2(1-11)13-5(4)15-6/h2-6,12H,1,11H2/t2-,3-,4+,5+,6?/m0/s1
InChIKeyWBCDXIOPLPDKMD-JFNONXLTSA-N
XLogP0.14
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.52
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Related Compounds

(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
(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
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,39,41,43,45,47,49-heptol;tetradecahydrochloride
CID 11480382
(1S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5-(aminomethyl)-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 117064697
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,20-bis(aminomethyl)-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 91845396
5,20-bis(aminomethyl)-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 59223314
(1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 24838354
(2R,5R)-5-(aminomethyl)oxolane-2,3,4-triol
CID 89194762
(3R,4R,5R,6S)-6-(aminomethyl)oxane-2,3,4,5-tetrol
CID 71299265
[(1S,2S,4S,5R)-4-(aminomethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanamine
CID 55291443
(2R,3S,4R,5R)-5-amino-2-(aminomethyl)-6-chlorooxane-3,4-diol
CID 22816603

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 46918488) is (3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is NC[C@@H]1O[C@@H]2OC(C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is WBCDXIOPLPDKMD-JFNONXLTSA-N. The full InChI is InChI=1S/C7H10Cl3NO4/c8-7(9,10)6-14-4-3(12)2(1-11)13-5(4)15-6/h2-6,12H,1,11H2/t2-,3-,4+,5+,6?/m0/s1.
What are the key properties of (3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 278.52 g/mol, XLogP of 0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 46918488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).