(1S,4aR,8R,8aR)-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyran-5-one

C15H22O9 — CID 163077607

IUPAC(1S,4aR,8R,8aR)-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyran-5-one
SMILESC[C@H]1COC(=O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
InChIInChI=1S/C15H22O9/c1-6-5-22-13(20)7-2-3-21-14(9(6)7)24-15-12(19)11(18)10(17)8(4-16)23-15/h2-3,6-12,14-19H,4-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,14-,15-/m0/s1
InChIKeyNMGLHCRCWAPJGC-RFGHRSJTSA-N
MW346.33 g/mol
LogP-1.90
Rot. Bonds3

About (1S,4aR,8R,8aR)-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyran-5-one

(1S,4aR,8R,8aR)-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyran-5-one (PubChem CID 163077607) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is (1S,4aR,8R,8aR)-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyran-5-one.

Molecular Properties

Compound Name(1S,4aR,8R,8aR)-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyran-5-one
PubChem CID163077607
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name(1S,4aR,8R,8aR)-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyran-5-one
SMILESC[C@H]1COC(=O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
InChIInChI=1S/C15H22O9/c1-6-5-22-13(20)7-2-3-21-14(9(6)7)24-15-12(19)11(18)10(17)8(4-16)23-15/h2-3,6-12,14-19H,4-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,14-,15-/m0/s1
InChIKeyNMGLHCRCWAPJGC-RFGHRSJTSA-N
XLogP-1.90
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 5-1.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,4aR,8R,8aR)-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyran-5-one with MolForge

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Related Compounds

(4R,4aR,6R,7R,7aS)-4,7-dimethyl-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 162990650
[(1S,4aS,5S,7S,7aR)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl]methyl acetate
CID 163028892
[(2S,3S,4S)-2-methyl-4-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-3-yl] acetate
CID 162842664
(1S,4aS,7R,7aR)-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 129416153
(1S,7S)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 100929403
(1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 51399570
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,8R,8aR)-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyran-5-one?
The IUPAC name of (1S,4aR,8R,8aR)-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyran-5-one (CID 163077607) is (1S,4aR,8R,8aR)-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyran-5-one.
What is the SMILES notation for (1S,4aR,8R,8aR)-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyran-5-one?
The canonical SMILES for (1S,4aR,8R,8aR)-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyran-5-one is C[C@H]1COC(=O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12.
What is the InChIKey of (1S,4aR,8R,8aR)-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyran-5-one?
The InChIKey is NMGLHCRCWAPJGC-RFGHRSJTSA-N. The full InChI is InChI=1S/C15H22O9/c1-6-5-22-13(20)7-2-3-21-14(9(6)7)24-15-12(19)11(18)10(17)8(4-16)23-15/h2-3,6-12,14-19H,4-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,14-,15-/m0/s1.
What are the key properties of (1S,4aR,8R,8aR)-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyran-5-one?
(1S,4aR,8R,8aR)-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyran-5-one has a molecular weight of 346.33 g/mol, XLogP of -1.90, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,8R,8aR)-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyran-5-one is sourced from PubChem (CID 163077607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).