2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid

C13H22O5 — CID 87488819

IUPAC2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid
SMILESCC1(C)O[C@H](C=O)C[C@H](C(C(=O)O)C(C)(C)C)O1
InChIInChI=1S/C13H22O5/c1-12(2,3)10(11(15)16)9-6-8(7-14)17-13(4,5)18-9/h7-10H,6H2,1-5H3,(H,15,16)/t8-,9+,10?/m0/s1
InChIKeyNQTWWXIJLOBVLC-QIIDTADFSA-N
MW258.31 g/mol
LogP1.84
Rot. Bonds3

About 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid

2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid (PubChem CID 87488819) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid
PubChem CID87488819
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid
SMILESCC1(C)O[C@H](C=O)C[C@H](C(C(=O)O)C(C)(C)C)O1
InChIInChI=1S/C13H22O5/c1-12(2,3)10(11(15)16)9-6-8(7-14)17-13(4,5)18-9/h7-10H,6H2,1-5H3,(H,15,16)/t8-,9+,10?/m0/s1
InChIKeyNQTWWXIJLOBVLC-QIIDTADFSA-N
XLogP1.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid (CID 87488819) is 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid is CC1(C)O[C@H](C=O)C[C@H](C(C(=O)O)C(C)(C)C)O1.
What is the InChIKey of 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid?
The InChIKey is NQTWWXIJLOBVLC-QIIDTADFSA-N. The full InChI is InChI=1S/C13H22O5/c1-12(2,3)10(11(15)16)9-6-8(7-14)17-13(4,5)18-9/h7-10H,6H2,1-5H3,(H,15,16)/t8-,9+,10?/m0/s1.
What are the key properties of 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid?
2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid has a molecular weight of 258.31 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87488819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).