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

C9H14O5 — CID 14423958

IUPAC2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@@H](CC(=O)O)C[C@@H](C=O)O1
InChIInChI=1S/C9H14O5/c1-9(2)13-6(4-8(11)12)3-7(5-10)14-9/h5-7H,3-4H2,1-2H3,(H,11,12)/t6-,7+/m1/s1
InChIKeyHCQRTPSDEFPKCT-RQJHMYQMSA-N
MW202.21 g/mol
LogP0.57
Rot. Bonds3

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

2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (PubChem CID 14423958) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
PubChem CID14423958
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@@H](CC(=O)O)C[C@@H](C=O)O1
InChIInChI=1S/C9H14O5/c1-9(2)13-6(4-8(11)12)3-7(5-10)14-9/h5-7H,3-4H2,1-2H3,(H,11,12)/t6-,7+/m1/s1
InChIKeyHCQRTPSDEFPKCT-RQJHMYQMSA-N
XLogP0.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.57
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]acetic acid?
The IUPAC name of 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (CID 14423958) is 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is CC1(C)O[C@@H](CC(=O)O)C[C@@H](C=O)O1.
What is the InChIKey of 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The InChIKey is HCQRTPSDEFPKCT-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14O5/c1-9(2)13-6(4-8(11)12)3-7(5-10)14-9/h5-7H,3-4H2,1-2H3,(H,11,12)/t6-,7+/m1/s1.
What are the key properties of 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid has a molecular weight of 202.21 g/mol, XLogP of 0.57, 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]acetic acid is sourced from PubChem (CID 14423958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).