(3R,4aR,7S,8R)-7,8-dihydroxy-6-(hydroxymethyl)-3-methyl-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one

C9H15NO6 — CID 160549941

IUPAC(3R,4aR,7S,8R)-7,8-dihydroxy-6-(hydroxymethyl)-3-methyl-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one
SMILESC[C@H]1O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2NC1=O
InChIInChI=1S/C9H15NO6/c1-3-8(14)10-5-7(13)6(12)4(2-11)16-9(5)15-3/h3-7,9,11-13H,2H2,1H3,(H,10,14)/t3-,4?,5?,6-,7-,9+/m1/s1
InChIKeyRZWBCTNZYYQIPX-RNSAXEBDSA-N
MW233.22 g/mol
LogP-2.67
Rot. Bonds1

About (3R,4aR,7S,8R)-7,8-dihydroxy-6-(hydroxymethyl)-3-methyl-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one

(3R,4aR,7S,8R)-7,8-dihydroxy-6-(hydroxymethyl)-3-methyl-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one (PubChem CID 160549941) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is (3R,4aR,7S,8R)-7,8-dihydroxy-6-(hydroxymethyl)-3-methyl-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name(3R,4aR,7S,8R)-7,8-dihydroxy-6-(hydroxymethyl)-3-methyl-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one
PubChem CID160549941
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Name(3R,4aR,7S,8R)-7,8-dihydroxy-6-(hydroxymethyl)-3-methyl-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one
SMILESC[C@H]1O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2NC1=O
InChIInChI=1S/C9H15NO6/c1-3-8(14)10-5-7(13)6(12)4(2-11)16-9(5)15-3/h3-7,9,11-13H,2H2,1H3,(H,10,14)/t3-,4?,5?,6-,7-,9+/m1/s1
InChIKeyRZWBCTNZYYQIPX-RNSAXEBDSA-N
XLogP-2.67
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-2.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,4aR,7S,8R)-7,8-dihydroxy-6-(hydroxymethyl)-3-methyl-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one with MolForge

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Related Compounds

6,7-dihydroxy-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-2-one
CID 3429273
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CID 169018959
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(3S,4S)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 146299921
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59795634
(2R,4R,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 157377669
(3S,4R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59039787
(3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 11030980
(2R,3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 15929663
(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 11095756

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,7S,8R)-7,8-dihydroxy-6-(hydroxymethyl)-3-methyl-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one?
The IUPAC name of (3R,4aR,7S,8R)-7,8-dihydroxy-6-(hydroxymethyl)-3-methyl-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one (CID 160549941) is (3R,4aR,7S,8R)-7,8-dihydroxy-6-(hydroxymethyl)-3-methyl-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one.
What is the SMILES notation for (3R,4aR,7S,8R)-7,8-dihydroxy-6-(hydroxymethyl)-3-methyl-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one?
The canonical SMILES for (3R,4aR,7S,8R)-7,8-dihydroxy-6-(hydroxymethyl)-3-methyl-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one is C[C@H]1O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2NC1=O.
What is the InChIKey of (3R,4aR,7S,8R)-7,8-dihydroxy-6-(hydroxymethyl)-3-methyl-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one?
The InChIKey is RZWBCTNZYYQIPX-RNSAXEBDSA-N. The full InChI is InChI=1S/C9H15NO6/c1-3-8(14)10-5-7(13)6(12)4(2-11)16-9(5)15-3/h3-7,9,11-13H,2H2,1H3,(H,10,14)/t3-,4?,5?,6-,7-,9+/m1/s1.
What are the key properties of (3R,4aR,7S,8R)-7,8-dihydroxy-6-(hydroxymethyl)-3-methyl-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one?
(3R,4aR,7S,8R)-7,8-dihydroxy-6-(hydroxymethyl)-3-methyl-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one has a molecular weight of 233.22 g/mol, XLogP of -2.67, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,7S,8R)-7,8-dihydroxy-6-(hydroxymethyl)-3-methyl-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 160549941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).