(3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol

C13H26O10 — CID 164799894

IUPAC(3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol
SMILESCCC(O)[C@@H](O)[C@H](O)C(O)CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C13H26O10/c1-2-5(15)8(17)9(18)6(16)4-22-13-12(21)11(20)10(19)7(3-14)23-13/h5-21H,2-4H2,1H3/t5?,6?,7?,8-,9-,10+,11+,12?,13+/m1/s1
InChIKeySGAMWIOLMXCZQX-PPGAWPFNSA-N
MW342.34 g/mol
LogP-4.34
Rot. Bonds8

About (3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol

(3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol (PubChem CID 164799894) has the molecular formula C13H26O10 and a molecular weight of 342.34 g/mol. Its IUPAC name is (3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol
PubChem CID164799894
Molecular FormulaC13H26O10
Molecular Weight342.34 g/mol
Exact Mass342.15
IUPAC Name(3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol
SMILESCCC(O)[C@@H](O)[C@H](O)C(O)CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C13H26O10/c1-2-5(15)8(17)9(18)6(16)4-22-13-12(21)11(20)10(19)7(3-14)23-13/h5-21H,2-4H2,1H3/t5?,6?,7?,8-,9-,10+,11+,12?,13+/m1/s1
InChIKeySGAMWIOLMXCZQX-PPGAWPFNSA-N
XLogP-4.34
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.34
LogP ≤ 5-4.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3R,4S,5S)-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 158355738
6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 160747634
(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 70822967
(2S,3S,4R,5R)-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 98047598
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S)-2-hydroxypropoxy]oxane-3,4,5-triol
CID 175158371
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]acetamide
CID 70987444
(2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione
CID 141154253
(3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 58587171
(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 91853294
O-methylhydroxylamine;bis((2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal)
CID 87931071
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol?
The IUPAC name of (3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol (CID 164799894) is (3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol.
What is the SMILES notation for (3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol?
The canonical SMILES for (3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol is CCC(O)[C@@H](O)[C@H](O)C(O)CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O.
What is the InChIKey of (3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol?
The InChIKey is SGAMWIOLMXCZQX-PPGAWPFNSA-N. The full InChI is InChI=1S/C13H26O10/c1-2-5(15)8(17)9(18)6(16)4-22-13-12(21)11(20)10(19)7(3-14)23-13/h5-21H,2-4H2,1H3/t5?,6?,7?,8-,9-,10+,11+,12?,13+/m1/s1.
What are the key properties of (3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol?
(3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol has a molecular weight of 342.34 g/mol, XLogP of -4.34, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol is sourced from PubChem (CID 164799894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).