2-[[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid

C9H14O6 — CID 87267459

IUPAC2-[[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid
SMILESCC1(C)O[C@@H](COCC(=O)O)[C@@H](C=O)O1
InChIInChI=1S/C9H14O6/c1-9(2)14-6(3-10)7(15-9)4-13-5-8(11)12/h3,6-7H,4-5H2,1-2H3,(H,11,12)/t6-,7+/m1/s1
InChIKeyMQHCFJYUIVAFCO-RQJHMYQMSA-N
MW218.20 g/mol
LogP-0.19
Rot. Bonds5

About 2-[[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid

2-[[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid (PubChem CID 87267459) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 2-[[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid
PubChem CID87267459
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name2-[[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid
SMILESCC1(C)O[C@@H](COCC(=O)O)[C@@H](C=O)O1
InChIInChI=1S/C9H14O6/c1-9(2)14-6(3-10)7(15-9)4-13-5-8(11)12/h3,6-7H,4-5H2,1-2H3,(H,11,12)/t6-,7+/m1/s1
InChIKeyMQHCFJYUIVAFCO-RQJHMYQMSA-N
XLogP-0.19
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid?
The IUPAC name of 2-[[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid (CID 87267459) is 2-[[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid is CC1(C)O[C@@H](COCC(=O)O)[C@@H](C=O)O1.
What is the InChIKey of 2-[[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid?
The InChIKey is MQHCFJYUIVAFCO-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14O6/c1-9(2)14-6(3-10)7(15-9)4-13-5-8(11)12/h3,6-7H,4-5H2,1-2H3,(H,11,12)/t6-,7+/m1/s1.
What are the key properties of 2-[[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid?
2-[[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid has a molecular weight of 218.20 g/mol, XLogP of -0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid is sourced from PubChem (CID 87267459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).