2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetaldehyde

C9H16O3 — CID 11564545

IUPAC2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetaldehyde
SMILESC[C@@H]1C[C@H](CC=O)OC(C)(C)O1
InChIInChI=1S/C9H16O3/c1-7-6-8(4-5-10)12-9(2,3)11-7/h5,7-8H,4,6H2,1-3H3/t7-,8+/m1/s1
InChIKeyLPTOHAXNLXDZDS-SFYZADRCSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds2

About 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetaldehyde

2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetaldehyde (PubChem CID 11564545) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetaldehyde
PubChem CID11564545
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetaldehyde
SMILESC[C@@H]1C[C@H](CC=O)OC(C)(C)O1
InChIInChI=1S/C9H16O3/c1-7-6-8(4-5-10)12-9(2,3)11-7/h5,7-8H,4,6H2,1-3H3/t7-,8+/m1/s1
InChIKeyLPTOHAXNLXDZDS-SFYZADRCSA-N
XLogP1.51
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 ≤ 51.51
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 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetaldehyde (CID 11564545) is 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetaldehyde is C[C@@H]1C[C@H](CC=O)OC(C)(C)O1.
What is the InChIKey of 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetaldehyde?
The InChIKey is LPTOHAXNLXDZDS-SFYZADRCSA-N. The full InChI is InChI=1S/C9H16O3/c1-7-6-8(4-5-10)12-9(2,3)11-7/h5,7-8H,4,6H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetaldehyde?
2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetaldehyde has a molecular weight of 172.22 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetaldehyde is sourced from PubChem (CID 11564545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).