(4aR,7R,8R,8aS)-7-amino-2-(deuteriomethyl)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol

C9H17NO5 — CID 57042539

IUPAC(4aR,7R,8R,8aS)-7-amino-2-(deuteriomethyl)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
SMILES[2H]CC1(C)OC[C@H]2OC(O)[C@H](N)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C9H17NO5/c1-9(2)13-3-4-7(15-9)6(11)5(10)8(12)14-4/h4-8,11-12H,3,10H2,1-2H3/t4-,5-,6-,7-,8?/m1/s1/i1D/t4-,5-,6-,7-,8?,9?
InChIKeyDYWXBAKYSNMJEV-VSIQRQEUSA-N
MW220.24 g/mol
LogP-1.46
Rot. Bonds1

About (4aR,7R,8R,8aS)-7-amino-2-(deuteriomethyl)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol

(4aR,7R,8R,8aS)-7-amino-2-(deuteriomethyl)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol (PubChem CID 57042539) has the molecular formula C9H17NO5 and a molecular weight of 220.24 g/mol. Its IUPAC name is (4aR,7R,8R,8aS)-7-amino-2-(deuteriomethyl)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol.

Molecular Properties

Compound Name(4aR,7R,8R,8aS)-7-amino-2-(deuteriomethyl)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
PubChem CID57042539
Molecular FormulaC9H17NO5
Molecular Weight220.24 g/mol
Exact Mass220.12
IUPAC Name(4aR,7R,8R,8aS)-7-amino-2-(deuteriomethyl)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
SMILES[2H]CC1(C)OC[C@H]2OC(O)[C@H](N)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C9H17NO5/c1-9(2)13-3-4-7(15-9)6(11)5(10)8(12)14-4/h4-8,11-12H,3,10H2,1-2H3/t4-,5-,6-,7-,8?/m1/s1/i1D/t4-,5-,6-,7-,8?,9?
InChIKeyDYWXBAKYSNMJEV-VSIQRQEUSA-N
XLogP-1.46
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4aR,7R,8R,8aS)-7-amino-2-(deuteriomethyl)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol with MolForge

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Related Compounds

(5S,6S,6aR)-2-(deuteriomethyl)-5-[(4R)-2-(deuteriomethyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 57321267
(4aR,6S,7R,8S,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 12897372
(4aR,6S,7S,8R,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 71750396
7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 12840404
(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 12719632
(4aS,7R,8R,8aR)-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 70997121
(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11436871
(2S,4aS,6R,7S,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
CID 176514222
(2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
CID 51351710
(3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 71166935
(6S,8S,8aS)-6-[(3R,4S,6R)-4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 70960078
(4aR,6R,7R,8R,8aS)-2,2-dimethyl-6-propoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 174939901

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8R,8aS)-7-amino-2-(deuteriomethyl)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol?
The IUPAC name of (4aR,7R,8R,8aS)-7-amino-2-(deuteriomethyl)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol (CID 57042539) is (4aR,7R,8R,8aS)-7-amino-2-(deuteriomethyl)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol.
What is the SMILES notation for (4aR,7R,8R,8aS)-7-amino-2-(deuteriomethyl)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol?
The canonical SMILES for (4aR,7R,8R,8aS)-7-amino-2-(deuteriomethyl)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol is [2H]CC1(C)OC[C@H]2OC(O)[C@H](N)[C@@H](O)[C@@H]2O1.
What is the InChIKey of (4aR,7R,8R,8aS)-7-amino-2-(deuteriomethyl)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol?
The InChIKey is DYWXBAKYSNMJEV-VSIQRQEUSA-N. The full InChI is InChI=1S/C9H17NO5/c1-9(2)13-3-4-7(15-9)6(11)5(10)8(12)14-4/h4-8,11-12H,3,10H2,1-2H3/t4-,5-,6-,7-,8?/m1/s1/i1D/t4-,5-,6-,7-,8?,9?.
What are the key properties of (4aR,7R,8R,8aS)-7-amino-2-(deuteriomethyl)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol?
(4aR,7R,8R,8aS)-7-amino-2-(deuteriomethyl)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol has a molecular weight of 220.24 g/mol, XLogP of -1.46, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,8R,8aS)-7-amino-2-(deuteriomethyl)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol is sourced from PubChem (CID 57042539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).