(2S,3S,4R,5S,6S)-2-[[(2R,3S,4R,6R)-3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-6-methyloxane-3,4,5-triol

C13H24O8 — CID 137321205

IUPAC(2S,3S,4R,5S,6S)-2-[[(2R,3S,4R,6R)-3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](C[C@@H]2C[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H24O8/c1-5-10(16)13(19)12(18)7(20-5)2-6-3-9(15)21-8(4-14)11(6)17/h5-19H,2-4H2,1H3/t5-,6+,7-,8+,9+,10+,11-,12+,13+/m0/s1
InChIKeyDUFGPMLQNGKXRP-CRMQZNGFSA-N
MW308.33 g/mol
LogP-2.68
Rot. Bonds3

About (2S,3S,4R,5S,6S)-2-[[(2R,3S,4R,6R)-3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-6-methyloxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-[[(2R,3S,4R,6R)-3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-6-methyloxane-3,4,5-triol (PubChem CID 137321205) has the molecular formula C13H24O8 and a molecular weight of 308.33 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[[(2R,3S,4R,6R)-3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-2-[[(2R,3S,4R,6R)-3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-6-methyloxane-3,4,5-triol
PubChem CID137321205
Molecular FormulaC13H24O8
Molecular Weight308.33 g/mol
Exact Mass308.15
IUPAC Name(2S,3S,4R,5S,6S)-2-[[(2R,3S,4R,6R)-3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](C[C@@H]2C[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H24O8/c1-5-10(16)13(19)12(18)7(20-5)2-6-3-9(15)21-8(4-14)11(6)17/h5-19H,2-4H2,1H3/t5-,6+,7-,8+,9+,10+,11-,12+,13+/m0/s1
InChIKeyDUFGPMLQNGKXRP-CRMQZNGFSA-N
XLogP-2.68
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.33
LogP ≤ 5-2.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4R,5S,6S)-2-[[(2R,3S,4R,6R)-3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-6-methyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-[[(2R,3S,4R,6R)-3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6S)-2-[[(2R,3S,4R,6R)-3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-6-methyloxane-3,4,5-triol (CID 137321205) is (2S,3S,4R,5S,6S)-2-[[(2R,3S,4R,6R)-3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[[(2R,3S,4R,6R)-3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6S)-2-[[(2R,3S,4R,6R)-3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](C[C@@H]2C[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6S)-2-[[(2R,3S,4R,6R)-3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-6-methyloxane-3,4,5-triol?
The InChIKey is DUFGPMLQNGKXRP-CRMQZNGFSA-N. The full InChI is InChI=1S/C13H24O8/c1-5-10(16)13(19)12(18)7(20-5)2-6-3-9(15)21-8(4-14)11(6)17/h5-19H,2-4H2,1H3/t5-,6+,7-,8+,9+,10+,11-,12+,13+/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-2-[[(2R,3S,4R,6R)-3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-6-methyloxane-3,4,5-triol?
(2S,3S,4R,5S,6S)-2-[[(2R,3S,4R,6R)-3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-6-methyloxane-3,4,5-triol has a molecular weight of 308.33 g/mol, XLogP of -2.68, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-2-[[(2R,3S,4R,6R)-3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 137321205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).