(3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol

C11H20N2O4 — CID 121292575

IUPAC(3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
SMILESC[C@@H](O)[C@@H]1C[C@H]2OC(N(C)C)=N[C@@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C11H20N2O4/c1-5(14)6-4-7-8(10(16)9(6)15)12-11(17-7)13(2)3/h5-10,14-16H,4H2,1-3H3/t5-,6+,7-,8+,9+,10+/m1/s1
InChIKeyFZOKGSDDKBIICT-WJYNVNEKSA-N
MW244.29 g/mol
LogP-1.21
Rot. Bonds1

About (3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol

(3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol (PubChem CID 121292575) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol.

Molecular Properties

Compound Name(3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
PubChem CID121292575
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name(3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
SMILESC[C@@H](O)[C@@H]1C[C@H]2OC(N(C)C)=N[C@@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C11H20N2O4/c1-5(14)6-4-7-8(10(16)9(6)15)12-11(17-7)13(2)3/h5-10,14-16H,4H2,1-3H3/t5-,6+,7-,8+,9+,10+/m1/s1
InChIKeyFZOKGSDDKBIICT-WJYNVNEKSA-N
XLogP-1.21
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol with MolForge

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Related Compounds

(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(2-hydroxypropan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
CID 121292582
(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-[(1S)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol
CID 71258150
(3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
CID 67480404
2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol
CID 123167690
(3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
CID 15939239
methyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate
CID 90282720
N,N-dimethyl-N'-[(1S,2R,3R,4R,6S)-2,3,6-trihydroxy-4-[(1S)-1-hydroxyethyl]cyclohexyl]ethanimidamide
CID 144532345
iodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate
CID 144532332
2-(dimethylamino)-7-fluoro-5-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 78015264
(3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol
CID 71152423
[3,4-dihydroxy-5-(1-hydroxyethyl)cyclohexyl] N,N-dimethylcarbamimidothioate
CID 123378597
(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 158947715

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol?
The IUPAC name of (3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol (CID 121292575) is (3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol.
What is the SMILES notation for (3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol?
The canonical SMILES for (3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol is C[C@@H](O)[C@@H]1C[C@H]2OC(N(C)C)=N[C@@H]2[C@H](O)[C@H]1O.
What is the InChIKey of (3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol?
The InChIKey is FZOKGSDDKBIICT-WJYNVNEKSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-5(14)6-4-7-8(10(16)9(6)15)12-11(17-7)13(2)3/h5-10,14-16H,4H2,1-3H3/t5-,6+,7-,8+,9+,10+/m1/s1.
What are the key properties of (3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol?
(3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol has a molecular weight of 244.29 g/mol, XLogP of -1.21, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol is sourced from PubChem (CID 121292575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).