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

C16H24O9 — CID 162912255

IUPAC(3S,4S)-3-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-8-one
SMILESC[C@@H]1OCC2=C(CCOC2=O)[C@H]1CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H24O9/c1-7-9(8-2-3-22-15(21)10(8)6-23-7)5-24-16-14(20)13(19)12(18)11(4-17)25-16/h7,9,11-14,16-20H,2-6H2,1H3/t7-,9-,11+,12+,13-,14+,16-/m0/s1
InChIKeyHEKZQPFDSLQAFG-DGUDQNEESA-N
MW360.36 g/mol
LogP-1.92
Rot. Bonds4

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

(3S,4S)-3-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-8-one (PubChem CID 162912255) has the molecular formula C16H24O9 and a molecular weight of 360.36 g/mol. Its IUPAC name is (3S,4S)-3-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-8-one.

Molecular Properties

Compound Name(3S,4S)-3-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-8-one
PubChem CID162912255
Molecular FormulaC16H24O9
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name(3S,4S)-3-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-8-one
SMILESC[C@@H]1OCC2=C(CCOC2=O)[C@H]1CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H24O9/c1-7-9(8-2-3-22-15(21)10(8)6-23-7)5-24-16-14(20)13(19)12(18)11(4-17)25-16/h7,9,11-14,16-20H,2-6H2,1H3/t7-,9-,11+,12+,13-,14+,16-/m0/s1
InChIKeyHEKZQPFDSLQAFG-DGUDQNEESA-N
XLogP-1.92
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 5-1.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

(4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-one
CID 11847930
(2R,3R,5R)-2-[[(3R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58183858
(3S,4S)-4-[(1S)-1-hydroxy-3-methylbut-2-enyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxetan-2-one
CID 71695693
(2R,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methyloxane-2,4,5-triol
CID 91861749
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol
CID 171124876
3-(hydroxymethyl)-5-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 162921959
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 10926361
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162937440
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101094442
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S)-2-hydroxypropoxy]oxane-3,4,5-triol
CID 175158371
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101155404
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol
CID 25194280

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-8-one?
The IUPAC name of (3S,4S)-3-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-8-one (CID 162912255) is (3S,4S)-3-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-8-one.
What is the SMILES notation for (3S,4S)-3-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-8-one?
The canonical SMILES for (3S,4S)-3-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-8-one is C[C@@H]1OCC2=C(CCOC2=O)[C@H]1CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3S,4S)-3-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-8-one?
The InChIKey is HEKZQPFDSLQAFG-DGUDQNEESA-N. The full InChI is InChI=1S/C16H24O9/c1-7-9(8-2-3-22-15(21)10(8)6-23-7)5-24-16-14(20)13(19)12(18)11(4-17)25-16/h7,9,11-14,16-20H,2-6H2,1H3/t7-,9-,11+,12+,13-,14+,16-/m0/s1.
What are the key properties of (3S,4S)-3-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-8-one?
(3S,4S)-3-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-8-one has a molecular weight of 360.36 g/mol, XLogP of -1.92, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-8-one is sourced from PubChem (CID 162912255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).