(3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol

C12H22N2O4 — CID 67480404

IUPAC(3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
SMILESCCN(CC)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)C[C@@H]2O1
InChIInChI=1S/C12H22N2O4/c1-3-14(4-2)12-13-9-8(18-12)5-7(6-15)10(16)11(9)17/h7-11,15-17H,3-6H2,1-2H3/t7-,8+,9+,10-,11-/m1/s1
InChIKeyMFVQEWVSBVNFRK-ZKKRXERASA-N
MW258.32 g/mol
LogP-0.81
Rot. Bonds3

About (3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol

(3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol (PubChem CID 67480404) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol.

Molecular Properties

Compound Name(3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
PubChem CID67480404
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
SMILESCCN(CC)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)C[C@@H]2O1
InChIInChI=1S/C12H22N2O4/c1-3-14(4-2)12-13-9-8(18-12)5-7(6-15)10(16)11(9)17/h7-11,15-17H,3-6H2,1-2H3/t7-,8+,9+,10-,11-/m1/s1
InChIKeyMFVQEWVSBVNFRK-ZKKRXERASA-N
XLogP-0.81
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol with MolForge

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Related Compounds

2-(diethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 76789674
(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-(dimethylamino)-6-(2-hydroxypropan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
CID 121292582
(3aR,4R,5R,6S,7aS)-2-(azetidin-1-yl)-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
CID 71152194
(3aR,4R,5R,6R,7aS)-2-amino-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol;(3aR,4R,5R,6R,7aS)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol
CID 160903488
(1S,2S,3R,4R)-4-(hydroxymethyl)cyclopentane-1,2,3-triol
CID 10920662
(5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol
CID 118227724
(1S,3R,4R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 176819979
(1S,2S,3S,4S,5R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 11332802
(2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 89082502
(1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 159801457
2-amino-5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-4-hydroxy-1H-pyrimidin-6-one
CID 157453465

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol?
The IUPAC name of (3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol (CID 67480404) is (3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-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-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol?
The canonical SMILES for (3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol is CCN(CC)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)C[C@@H]2O1.
What is the InChIKey of (3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol?
The InChIKey is MFVQEWVSBVNFRK-ZKKRXERASA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-14(4-2)12-13-9-8(18-12)5-7(6-15)10(16)11(9)17/h7-11,15-17H,3-6H2,1-2H3/t7-,8+,9+,10-,11-/m1/s1.
What are the key properties of (3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol?
(3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol has a molecular weight of 258.32 g/mol, XLogP of -0.81, 3 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-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol is sourced from PubChem (CID 67480404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).