(3aS,4S,5S,6R,7S,7aS)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5,6,7-tetrol

C13H22N2O10 — CID 10474058

IUPAC(3aS,4S,5S,6R,7S,7aS)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5,6,7-tetrol
SMILESOC[C@H]1O[C@H](NC2=N[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]3O2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H22N2O10/c16-1-2-4(17)6(19)10(23)12(24-2)15-13-14-3-5(18)7(20)8(21)9(22)11(3)25-13/h2-12,16-23H,1H2,(H,14,15)/t2-,3+,4-,5+,6+,7+,8-,9+,10-,11+,12+/m1/s1
InChIKeyUOJSLFYGFAVWSQ-DTQQIUEVSA-N
MW366.32 g/mol
LogP-6.04
Rot. Bonds2

About (3aS,4S,5S,6R,7S,7aS)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5,6,7-tetrol

(3aS,4S,5S,6R,7S,7aS)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5,6,7-tetrol (PubChem CID 10474058) has the molecular formula C13H22N2O10 and a molecular weight of 366.32 g/mol. Its IUPAC name is (3aS,4S,5S,6R,7S,7aS)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5,6,7-tetrol.

Molecular Properties

Compound Name(3aS,4S,5S,6R,7S,7aS)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5,6,7-tetrol
PubChem CID10474058
Molecular FormulaC13H22N2O10
Molecular Weight366.32 g/mol
Exact Mass366.13
IUPAC Name(3aS,4S,5S,6R,7S,7aS)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5,6,7-tetrol
SMILESOC[C@H]1O[C@H](NC2=N[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]3O2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H22N2O10/c16-1-2-4(17)6(19)10(23)12(24-2)15-13-14-3-5(18)7(20)8(21)9(22)11(3)25-13/h2-12,16-23H,1H2,(H,14,15)/t2-,3+,4-,5+,6+,7+,8-,9+,10-,11+,12+/m1/s1
InChIKeyUOJSLFYGFAVWSQ-DTQQIUEVSA-N
XLogP-6.04
TPSA204.69 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500366.32
LogP ≤ 5-6.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze (3aS,4S,5S,6R,7S,7aS)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5,6,7-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,4R,5S,6R,6aR)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5,6-triol
CID 10314929
(2R,3R,4S,5S,6R)-2-[[(3aR,5R,6S,7S,7aR)-6,7-dihydroxy-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101182288
(3aR,4R,5S,6S,6aS)-4-(hydroxymethyl)-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol
CID 10761383
(3S,4S,5R)-2-(4,5-dihydro-1,3-oxazol-2-ylamino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 68625067
(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]anilino]oxane-3,4,5-triol
CID 124766547
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
(3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25250791
(2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51443483
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 54179921
2-(hydroxymethyl)-6-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethylamino]oxane-3,4,5-triol
CID 85428971

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,6R,7S,7aS)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5,6,7-tetrol?
The IUPAC name of (3aS,4S,5S,6R,7S,7aS)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5,6,7-tetrol (CID 10474058) is (3aS,4S,5S,6R,7S,7aS)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5,6,7-tetrol.
What is the SMILES notation for (3aS,4S,5S,6R,7S,7aS)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5,6,7-tetrol?
The canonical SMILES for (3aS,4S,5S,6R,7S,7aS)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5,6,7-tetrol is OC[C@H]1O[C@H](NC2=N[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]3O2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aS,4S,5S,6R,7S,7aS)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5,6,7-tetrol?
The InChIKey is UOJSLFYGFAVWSQ-DTQQIUEVSA-N. The full InChI is InChI=1S/C13H22N2O10/c16-1-2-4(17)6(19)10(23)12(24-2)15-13-14-3-5(18)7(20)8(21)9(22)11(3)25-13/h2-12,16-23H,1H2,(H,14,15)/t2-,3+,4-,5+,6+,7+,8-,9+,10-,11+,12+/m1/s1.
What are the key properties of (3aS,4S,5S,6R,7S,7aS)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5,6,7-tetrol?
(3aS,4S,5S,6R,7S,7aS)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5,6,7-tetrol has a molecular weight of 366.32 g/mol, XLogP of -6.04, 2 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6R,7S,7aS)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5,6,7-tetrol is sourced from PubChem (CID 10474058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).