(2R,4R)-2,4,5,6-tetrahydroxy-3-[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal

C12H22O10 — CID 53477882

IUPAC(2R,4R)-2,4,5,6-tetrahydroxy-3-[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal
SMILESCC1O[C@@H](OC([C@H](O)C(O)CO)[C@@H](O)C=O)[C@@H](O)C(O)C1O
InChIInChI=1S/C12H22O10/c1-4-7(17)9(19)10(20)12(21-4)22-11(6(16)3-14)8(18)5(15)2-13/h3-13,15-20H,2H2,1H3/t4?,5?,6-,7?,8+,9?,10-,11?,12-/m0/s1
InChIKeyWFLGVJKIXANXQV-CJVZSHCUSA-N
MW326.30 g/mol
LogP-4.53
Rot. Bonds7

About (2R,4R)-2,4,5,6-tetrahydroxy-3-[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal

(2R,4R)-2,4,5,6-tetrahydroxy-3-[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal (PubChem CID 53477882) has the molecular formula C12H22O10 and a molecular weight of 326.30 g/mol. Its IUPAC name is (2R,4R)-2,4,5,6-tetrahydroxy-3-[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal.

Molecular Properties

Compound Name(2R,4R)-2,4,5,6-tetrahydroxy-3-[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal
PubChem CID53477882
Molecular FormulaC12H22O10
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name(2R,4R)-2,4,5,6-tetrahydroxy-3-[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal
SMILESCC1O[C@@H](OC([C@H](O)C(O)CO)[C@@H](O)C=O)[C@@H](O)C(O)C1O
InChIInChI=1S/C12H22O10/c1-4-7(17)9(19)10(20)12(21-4)22-11(6(16)3-14)8(18)5(15)2-13/h3-13,15-20H,2H2,1H3/t4?,5?,6-,7?,8+,9?,10-,11?,12-/m0/s1
InChIKeyWFLGVJKIXANXQV-CJVZSHCUSA-N
XLogP-4.53
TPSA177.14 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.30
LogP ≤ 5-4.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Lactobionic Acid
CID 7314
Palatinose
CID 83686
Maltotetraose
CID 123966
Maltotriose
CID 92146
Turanose
CID 5460935
Kojibiose
CID 164939
Ethyl beta-D-glucuronide
CID 18392195
Xylobiose
CID 160873
Lactose, anhydrous
CID 3037558
Calcium Glubionate
CID 6093269
2'-Fucosyllactose
CID 170484
Ferric hydroxide polymaltose complex
CID 76960246

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2,4,5,6-tetrahydroxy-3-[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal?
The IUPAC name of (2R,4R)-2,4,5,6-tetrahydroxy-3-[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal (CID 53477882) is (2R,4R)-2,4,5,6-tetrahydroxy-3-[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal.
What is the SMILES notation for (2R,4R)-2,4,5,6-tetrahydroxy-3-[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal?
The canonical SMILES for (2R,4R)-2,4,5,6-tetrahydroxy-3-[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal is CC1O[C@@H](OC([C@H](O)C(O)CO)[C@@H](O)C=O)[C@@H](O)C(O)C1O.
What is the InChIKey of (2R,4R)-2,4,5,6-tetrahydroxy-3-[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal?
The InChIKey is WFLGVJKIXANXQV-CJVZSHCUSA-N. The full InChI is InChI=1S/C12H22O10/c1-4-7(17)9(19)10(20)12(21-4)22-11(6(16)3-14)8(18)5(15)2-13/h3-13,15-20H,2H2,1H3/t4?,5?,6-,7?,8+,9?,10-,11?,12-/m0/s1.
What are the key properties of (2R,4R)-2,4,5,6-tetrahydroxy-3-[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal?
(2R,4R)-2,4,5,6-tetrahydroxy-3-[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal has a molecular weight of 326.30 g/mol, XLogP of -4.53, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2,4,5,6-tetrahydroxy-3-[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal is sourced from PubChem (CID 53477882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).