(3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride

C9H18ClNO5 — CID 46780241

IUPAC(3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride
SMILESCC1(C)O[C@H]2O[C@H](C(O)CN)C(O)[C@@H]2O1.Cl
InChIInChI=1S/C9H17NO5.ClH/c1-9(2)14-7-5(12)6(4(11)3-10)13-8(7)15-9;/h4-8,11-12H,3,10H2,1-2H3;1H/t4?,5?,6-,7+,8-;/m1./s1
InChIKeyQEQNNZBTSSPTPF-USZWJLIHSA-N
MW255.70 g/mol
LogP-1.03
Rot. Bonds2

About (3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride

(3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride (PubChem CID 46780241) has the molecular formula C9H18ClNO5 and a molecular weight of 255.70 g/mol. Its IUPAC name is (3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride.

Molecular Properties

Compound Name(3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride
PubChem CID46780241
Molecular FormulaC9H18ClNO5
Molecular Weight255.70 g/mol
Exact Mass255.09
IUPAC Name(3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride
SMILESCC1(C)O[C@H]2O[C@H](C(O)CN)C(O)[C@@H]2O1.Cl
InChIInChI=1S/C9H17NO5.ClH/c1-9(2)14-7-5(12)6(4(11)3-10)13-8(7)15-9;/h4-8,11-12H,3,10H2,1-2H3;1H/t4?,5?,6-,7+,8-;/m1./s1
InChIKeyQEQNNZBTSSPTPF-USZWJLIHSA-N
XLogP-1.03
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride with MolForge

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Related Compounds

(3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 46780242
5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 3607829
(3aR,5R,6S,6aR)-5-[(1S)-2-amino-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 129354002
(3aR,5S,6R,6aR)-5-[(1S)-2-fluoro-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 134986159
(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
(3aR,5S,6S,6aR)-5-[(1S)-2-chloro-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 3081514
(3R)-3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile
CID 92840293
(3aR,5R,6S,6aR)-5-[(1R)-1-aminoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11063515
(3aR,5R,6S,6aR)-5-[(1S)-2-azido-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 14135311
(3aR,5S,6S,6aR)-5-(1-hydroxy-2-prop-2-ynylsulfanylethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 102503729
diethyl 2-[[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]methylidene]propanedioate
CID 102302664

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride?
The IUPAC name of (3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride (CID 46780241) is (3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride.
What is the SMILES notation for (3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride?
The canonical SMILES for (3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride is CC1(C)O[C@H]2O[C@H](C(O)CN)C(O)[C@@H]2O1.Cl.
What is the InChIKey of (3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride?
The InChIKey is QEQNNZBTSSPTPF-USZWJLIHSA-N. The full InChI is InChI=1S/C9H17NO5.ClH/c1-9(2)14-7-5(12)6(4(11)3-10)13-8(7)15-9;/h4-8,11-12H,3,10H2,1-2H3;1H/t4?,5?,6-,7+,8-;/m1./s1.
What are the key properties of (3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride?
(3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride has a molecular weight of 255.70 g/mol, XLogP of -1.03, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride is sourced from PubChem (CID 46780241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).