(3R,4S)-6-ethyl-3,4,5-trimethyloxane-2-carbaldehyde

C11H20O2 — CID 59993650

IUPAC(3R,4S)-6-ethyl-3,4,5-trimethyloxane-2-carbaldehyde
SMILESCCC1OC(C=O)[C@H](C)[C@@H](C)C1C
InChIInChI=1S/C11H20O2/c1-5-10-8(3)7(2)9(4)11(6-12)13-10/h6-11H,5H2,1-4H3/t7-,8?,9+,10?,11?/m0/s1
InChIKeyKFKFGXDUCNWYCA-PWSYDOOTSA-N
MW184.28 g/mol
LogP2.27
Rot. Bonds2

About (3R,4S)-6-ethyl-3,4,5-trimethyloxane-2-carbaldehyde

(3R,4S)-6-ethyl-3,4,5-trimethyloxane-2-carbaldehyde (PubChem CID 59993650) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (3R,4S)-6-ethyl-3,4,5-trimethyloxane-2-carbaldehyde.

Molecular Properties

Compound Name(3R,4S)-6-ethyl-3,4,5-trimethyloxane-2-carbaldehyde
PubChem CID59993650
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(3R,4S)-6-ethyl-3,4,5-trimethyloxane-2-carbaldehyde
SMILESCCC1OC(C=O)[C@H](C)[C@@H](C)C1C
InChIInChI=1S/C11H20O2/c1-5-10-8(3)7(2)9(4)11(6-12)13-10/h6-11H,5H2,1-4H3/t7-,8?,9+,10?,11?/m0/s1
InChIKeyKFKFGXDUCNWYCA-PWSYDOOTSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-ethyl-3,4,5-trimethyloxane-2-carbaldehyde?
The IUPAC name of (3R,4S)-6-ethyl-3,4,5-trimethyloxane-2-carbaldehyde (CID 59993650) is (3R,4S)-6-ethyl-3,4,5-trimethyloxane-2-carbaldehyde.
What is the SMILES notation for (3R,4S)-6-ethyl-3,4,5-trimethyloxane-2-carbaldehyde?
The canonical SMILES for (3R,4S)-6-ethyl-3,4,5-trimethyloxane-2-carbaldehyde is CCC1OC(C=O)[C@H](C)[C@@H](C)C1C.
What is the InChIKey of (3R,4S)-6-ethyl-3,4,5-trimethyloxane-2-carbaldehyde?
The InChIKey is KFKFGXDUCNWYCA-PWSYDOOTSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-10-8(3)7(2)9(4)11(6-12)13-10/h6-11H,5H2,1-4H3/t7-,8?,9+,10?,11?/m0/s1.
What are the key properties of (3R,4S)-6-ethyl-3,4,5-trimethyloxane-2-carbaldehyde?
(3R,4S)-6-ethyl-3,4,5-trimethyloxane-2-carbaldehyde has a molecular weight of 184.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-ethyl-3,4,5-trimethyloxane-2-carbaldehyde is sourced from PubChem (CID 59993650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).