(2S)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal

C10H18O3 — CID 14110442

IUPAC(2S)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal
SMILESC[C@H](C=O)[C@@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C10H18O3/c1-7(5-11)9-8(2)6-12-10(3,4)13-9/h5,7-9H,6H2,1-4H3/t7-,8+,9+/m1/s1
InChIKeyGLPLZWBIXPKOHR-VGMNWLOBSA-N
MW186.25 g/mol
LogP1.61
Rot. Bonds2

About (2S)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal

(2S)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal (PubChem CID 14110442) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal
PubChem CID14110442
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(2S)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal
SMILESC[C@H](C=O)[C@@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C10H18O3/c1-7(5-11)9-8(2)6-12-10(3,4)13-9/h5,7-9H,6H2,1-4H3/t7-,8+,9+/m1/s1
InChIKeyGLPLZWBIXPKOHR-VGMNWLOBSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.61
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)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal?
The IUPAC name of (2S)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal (CID 14110442) is (2S)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal.
What is the SMILES notation for (2S)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal?
The canonical SMILES for (2S)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal is C[C@H](C=O)[C@@H]1OC(C)(C)OC[C@@H]1C.
What is the InChIKey of (2S)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal?
The InChIKey is GLPLZWBIXPKOHR-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(5-11)9-8(2)6-12-10(3,4)13-9/h5,7-9H,6H2,1-4H3/t7-,8+,9+/m1/s1.
What are the key properties of (2S)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal?
(2S)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal has a molecular weight of 186.25 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal is sourced from PubChem (CID 14110442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).