(2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde

C9H16O3 — CID 131168062

IUPAC(2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde
SMILESCO[C@H]1O[C@H](C=O)[C@@H](C)C[C@H]1C
InChIInChI=1S/C9H16O3/c1-6-4-7(2)9(11-3)12-8(6)5-10/h5-9H,4H2,1-3H3/t6-,7+,8+,9-/m0/s1
InChIKeyGJFZGCMUAROKPQ-KDXUFGMBSA-N
MW172.22 g/mol
LogP1.22
Rot. Bonds2

About (2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde

(2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde (PubChem CID 131168062) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde
PubChem CID131168062
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde
SMILESCO[C@H]1O[C@H](C=O)[C@@H](C)C[C@H]1C
InChIInChI=1S/C9H16O3/c1-6-4-7(2)9(11-3)12-8(6)5-10/h5-9H,4H2,1-3H3/t6-,7+,8+,9-/m0/s1
InChIKeyGJFZGCMUAROKPQ-KDXUFGMBSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde?
The IUPAC name of (2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde (CID 131168062) is (2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde.
What is the SMILES notation for (2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde?
The canonical SMILES for (2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde is CO[C@H]1O[C@H](C=O)[C@@H](C)C[C@H]1C.
What is the InChIKey of (2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde?
The InChIKey is GJFZGCMUAROKPQ-KDXUFGMBSA-N. The full InChI is InChI=1S/C9H16O3/c1-6-4-7(2)9(11-3)12-8(6)5-10/h5-9H,4H2,1-3H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of (2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde?
(2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde has a molecular weight of 172.22 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde is sourced from PubChem (CID 131168062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).