(2R,6R)-7-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2,3,5-triol

C13H24O11 — CID 153048501

IUPAC(2R,6R)-7-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2,3,5-triol
SMILESOCC1O[C@H](O[C@@H]2C(O)CC(O)[C@H](O)OC2CO)C(O)C(O)[C@@H]1O
InChIInChI=1S/C13H24O11/c14-2-6-8(18)9(19)10(20)13(23-6)24-11-4(16)1-5(17)12(21)22-7(11)3-15/h4-21H,1-3H2/t4?,5?,6?,7?,8-,9?,10?,11-,12-,13-/m1/s1
InChIKeyVHCAVKJKBBBOFL-WTYNOWJWSA-N
MW356.32 g/mol
LogP-5.01
Rot. Bonds4

About (2R,6R)-7-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2,3,5-triol

(2R,6R)-7-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2,3,5-triol (PubChem CID 153048501) has the molecular formula C13H24O11 and a molecular weight of 356.32 g/mol. Its IUPAC name is (2R,6R)-7-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2,3,5-triol.

Molecular Properties

Compound Name(2R,6R)-7-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2,3,5-triol
PubChem CID153048501
Molecular FormulaC13H24O11
Molecular Weight356.32 g/mol
Exact Mass356.13
IUPAC Name(2R,6R)-7-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2,3,5-triol
SMILESOCC1O[C@H](O[C@@H]2C(O)CC(O)[C@H](O)OC2CO)C(O)C(O)[C@@H]1O
InChIInChI=1S/C13H24O11/c14-2-6-8(18)9(19)10(20)13(23-6)24-11-4(16)1-5(17)12(21)22-7(11)3-15/h4-21H,1-3H2/t4?,5?,6?,7?,8-,9?,10?,11-,12-,13-/m1/s1
InChIKeyVHCAVKJKBBBOFL-WTYNOWJWSA-N
XLogP-5.01
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500356.32
LogP ≤ 5-5.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Related Compounds

(3S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91290100
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 124904106
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 131769789
(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71299561
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CID 162975812
(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
(2S,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 11865438
(2R,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 95858639
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91846229
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91844988

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-7-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2,3,5-triol?
The IUPAC name of (2R,6R)-7-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2,3,5-triol (CID 153048501) is (2R,6R)-7-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2,3,5-triol.
What is the SMILES notation for (2R,6R)-7-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2,3,5-triol?
The canonical SMILES for (2R,6R)-7-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2,3,5-triol is OCC1O[C@H](O[C@@H]2C(O)CC(O)[C@H](O)OC2CO)C(O)C(O)[C@@H]1O.
What is the InChIKey of (2R,6R)-7-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2,3,5-triol?
The InChIKey is VHCAVKJKBBBOFL-WTYNOWJWSA-N. The full InChI is InChI=1S/C13H24O11/c14-2-6-8(18)9(19)10(20)13(23-6)24-11-4(16)1-5(17)12(21)22-7(11)3-15/h4-21H,1-3H2/t4?,5?,6?,7?,8-,9?,10?,11-,12-,13-/m1/s1.
What are the key properties of (2R,6R)-7-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2,3,5-triol?
(2R,6R)-7-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2,3,5-triol has a molecular weight of 356.32 g/mol, XLogP of -5.01, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-7-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2,3,5-triol is sourced from PubChem (CID 153048501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).