(2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal

C8H16O5 — CID 5461025

IUPAC(2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal
SMILESCO[C@H]([C@@H](O)[C@@H](O)C=O)C(C)(C)O
InChIInChI=1S/C8H16O5/c1-8(2,12)7(13-3)6(11)5(10)4-9/h4-7,10-12H,1-3H3/t5-,6-,7+/m0/s1
InChIKeyVXFVJCLMUVIKKX-LYFYHCNISA-N
MW192.21 g/mol
LogP-1.31
Rot. Bonds5

About (2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal

(2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal (PubChem CID 5461025) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is (2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal.

Molecular Properties

Compound Name(2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal
PubChem CID5461025
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Name(2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal
SMILESCO[C@H]([C@@H](O)[C@@H](O)C=O)C(C)(C)O
InChIInChI=1S/C8H16O5/c1-8(2,12)7(13-3)6(11)5(10)4-9/h4-7,10-12H,1-3H3/t5-,6-,7+/m0/s1
InChIKeyVXFVJCLMUVIKKX-LYFYHCNISA-N
XLogP-1.31
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal?
The IUPAC name of (2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal (CID 5461025) is (2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal.
What is the SMILES notation for (2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal?
The canonical SMILES for (2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal is CO[C@H]([C@@H](O)[C@@H](O)C=O)C(C)(C)O.
What is the InChIKey of (2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal?
The InChIKey is VXFVJCLMUVIKKX-LYFYHCNISA-N. The full InChI is InChI=1S/C8H16O5/c1-8(2,12)7(13-3)6(11)5(10)4-9/h4-7,10-12H,1-3H3/t5-,6-,7+/m0/s1.
What are the key properties of (2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal?
(2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal has a molecular weight of 192.21 g/mol, XLogP of -1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal is sourced from PubChem (CID 5461025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).