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

C12H22O10 — CID 5460038

IUPAC(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal
SMILESC[C@@H]1O[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O10/c1-4-7(16)10(19)11(20)12(22-4)21-3-6(15)9(18)8(17)5(14)2-13/h2,4-12,14-20H,3H2,1H3/t4-,5-,6+,7-,8+,9+,10+,11+,12+/m0/s1
InChIKeyCPYCUQCIDSHOHI-IFLAJBTPSA-N
MW326.30 g/mol
LogP-4.53
Rot. Bonds7

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

(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal (PubChem CID 5460038) has the molecular formula C12H22O10 and a molecular weight of 326.30 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal
PubChem CID5460038
Molecular FormulaC12H22O10
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal
SMILESC[C@@H]1O[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O10/c1-4-7(16)10(19)11(20)12(22-4)21-3-6(15)9(18)8(17)5(14)2-13/h2,4-12,14-20H,3H2,1H3/t4-,5-,6+,7-,8+,9+,10+,11+,12+/m0/s1
InChIKeyCPYCUQCIDSHOHI-IFLAJBTPSA-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'}

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal (CID 5460038) is (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal is C[C@@H]1O[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal?
The InChIKey is CPYCUQCIDSHOHI-IFLAJBTPSA-N. The full InChI is InChI=1S/C12H22O10/c1-4-7(16)10(19)11(20)12(22-4)21-3-6(15)9(18)8(17)5(14)2-13/h2,4-12,14-20H,3H2,1H3/t4-,5-,6+,7-,8+,9+,10+,11+,12+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal?
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4R,5R,6S)-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,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal is sourced from PubChem (CID 5460038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).