(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

C12H22N2O4 — CID 121292582

IUPAC(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
SMILESCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@H](C(C)(C)O)C[C@@H]2O1
InChIInChI=1S/C12H22N2O4/c1-12(2,17)6-5-7-8(10(16)9(6)15)13-11(18-7)14(3)4/h6-10,15-17H,5H2,1-4H3/t6-,7+,8+,9-,10-/m1/s1
InChIKeyXJKJBDQRTHNGHG-SOYHJAILSA-N
MW258.32 g/mol
LogP-0.82
Rot. Bonds1

About (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

(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 (PubChem CID 121292582) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121292582
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(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
SMILESCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@H](C(C)(C)O)C[C@@H]2O1
InChIInChI=1S/C12H22N2O4/c1-12(2,17)6-5-7-8(10(16)9(6)15)13-11(18-7)14(3)4/h6-10,15-17H,5H2,1-4H3/t6-,7+,8+,9-,10-/m1/s1
InChIKeyXJKJBDQRTHNGHG-SOYHJAILSA-N
XLogP-0.82
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
CID 67480404
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
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
(3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
CID 15939239
(1R,2R,6R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-3-ene-1,2-diol
CID 131133945
2-[(1S,2S)-2-methylcyclopropyl]propan-2-ol
CID 167340222
(5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol
CID 118227724
2-[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]acetonitrile
CID 134402883
(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
2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol
CID 123167690
2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane
CID 90134284

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@H](C(C)(C)O)C[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is XJKJBDQRTHNGHG-SOYHJAILSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,17)6-5-7-8(10(16)9(6)15)13-11(18-7)14(3)4/h6-10,15-17H,5H2,1-4H3/t6-,7+,8+,9-,10-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 258.32 g/mol, XLogP of -0.82, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121292582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).