(2S,5R)-2-[[(1S,4S)-5-hydroxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C14H24O10 — CID 174137717

IUPAC(2S,5R)-2-[[(1S,4S)-5-hydroxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1OC2C(O)[C@H](O[C@@H]3OC(CO)[C@H](O)C(O)C3O)C(CO)O[C@@H]12
InChIInChI=1S/C14H24O10/c1-4-11-13(21-4)10(20)12(6(3-16)22-11)24-14-9(19)8(18)7(17)5(2-15)23-14/h4-20H,2-3H2,1H3/t4?,5?,6?,7-,8?,9?,10?,11-,12+,13?,14-/m0/s1
InChIKeyBTFPEFJGSVUZMB-JHQAJDCPSA-N
MW352.34 g/mol
LogP-3.92
Rot. Bonds4

About (2S,5R)-2-[[(1S,4S)-5-hydroxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,5R)-2-[[(1S,4S)-5-hydroxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 174137717) has the molecular formula C14H24O10 and a molecular weight of 352.34 g/mol. Its IUPAC name is (2S,5R)-2-[[(1S,4S)-5-hydroxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,5R)-2-[[(1S,4S)-5-hydroxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID174137717
Molecular FormulaC14H24O10
Molecular Weight352.34 g/mol
Exact Mass352.14
IUPAC Name(2S,5R)-2-[[(1S,4S)-5-hydroxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1OC2C(O)[C@H](O[C@@H]3OC(CO)[C@H](O)C(O)C3O)C(CO)O[C@@H]12
InChIInChI=1S/C14H24O10/c1-4-11-13(21-4)10(20)12(6(3-16)22-11)24-14-9(19)8(18)7(17)5(2-15)23-14/h4-20H,2-3H2,1H3/t4?,5?,6?,7-,8?,9?,10?,11-,12+,13?,14-/m0/s1
InChIKeyBTFPEFJGSVUZMB-JHQAJDCPSA-N
XLogP-3.92
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 5-3.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S,5R)-2-[[(1S,4S)-5-hydroxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,4S,5S)-2-[(2S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 90181512
(3R,4R,5R)-2-[(2R,3R,4S)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 166754094
(2R,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,4-triol
CID 91861067
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91853111
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10462067
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91861339
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4S,5R)-4,6-dihydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91847230
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 69301022
2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol
CID 169435878
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 131705644
2-(hydroxy(113C)methyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol
CID 169435877
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 67810472

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[[(1S,4S)-5-hydroxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,5R)-2-[[(1S,4S)-5-hydroxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 174137717) is (2S,5R)-2-[[(1S,4S)-5-hydroxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,5R)-2-[[(1S,4S)-5-hydroxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,5R)-2-[[(1S,4S)-5-hydroxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1OC2C(O)[C@H](O[C@@H]3OC(CO)[C@H](O)C(O)C3O)C(CO)O[C@@H]12.
What is the InChIKey of (2S,5R)-2-[[(1S,4S)-5-hydroxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BTFPEFJGSVUZMB-JHQAJDCPSA-N. The full InChI is InChI=1S/C14H24O10/c1-4-11-13(21-4)10(20)12(6(3-16)22-11)24-14-9(19)8(18)7(17)5(2-15)23-14/h4-20H,2-3H2,1H3/t4?,5?,6?,7-,8?,9?,10?,11-,12+,13?,14-/m0/s1.
What are the key properties of (2S,5R)-2-[[(1S,4S)-5-hydroxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,5R)-2-[[(1S,4S)-5-hydroxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 352.34 g/mol, XLogP of -3.92, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[[(1S,4S)-5-hydroxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 174137717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).