2-[(2S,6S)-6-methyloxan-2-yl]propanedioic acid

C9H14O5 — CID 130883163

IUPAC2-[(2S,6S)-6-methyloxan-2-yl]propanedioic acid
SMILESC[C@H]1CCC[C@@H](C(C(=O)O)C(=O)O)O1
InChIInChI=1S/C9H14O5/c1-5-3-2-4-6(14-5)7(8(10)11)9(12)13/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
InChIKeyAIHOWCXLNMRLOS-WDSKDSINSA-N
MW202.21 g/mol
LogP0.73
Rot. Bonds3

About 2-[(2S,6S)-6-methyloxan-2-yl]propanedioic acid

2-[(2S,6S)-6-methyloxan-2-yl]propanedioic acid (PubChem CID 130883163) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-[(2S,6S)-6-methyloxan-2-yl]propanedioic acid.

Molecular Properties

Compound Name2-[(2S,6S)-6-methyloxan-2-yl]propanedioic acid
PubChem CID130883163
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2-[(2S,6S)-6-methyloxan-2-yl]propanedioic acid
SMILESC[C@H]1CCC[C@@H](C(C(=O)O)C(=O)O)O1
InChIInChI=1S/C9H14O5/c1-5-3-2-4-6(14-5)7(8(10)11)9(12)13/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
InChIKeyAIHOWCXLNMRLOS-WDSKDSINSA-N
XLogP0.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methyl-6-propan-2-yloxane
CID 118613314
4-hydroxy-2-methyl-4-(5-methyloxolan-2-yl)butanoic acid
CID 82839618
2-[formyl(methyl)amino]-2-(5-methyloxolan-2-yl)acetic acid
CID 82837052
(R)-[(5S)-5-methyloxolan-2-yl]-trimethylsilylmethanol
CID 130918442
2,6-dimethyloxane;2,4-dimethyloxetane;2,5-dimethyloxolane
CID 162224348
(2R)-5-methyloxolane-2-carboxylic acid
CID 58055098
2-[2-(dimethylamino)ethylamino]-2-(5-methyloxolan-2-yl)acetic acid
CID 82837836
(2S)-2-cyclobutyl-2-hydroxyacetic acid
CID 118175739
2-hydroxy-2-(4-methylcycloheptyl)acetic acid
CID 66289030
4-amino-3-(5-methyloxolan-2-yl)hexanoic acid
CID 82839541
methanol;2-methoxy-6-methyloxane
CID 143625427
6-oxabicyclo[3.1.1]heptane-7-carboxylic acid
CID 142745301

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-6-methyloxan-2-yl]propanedioic acid?
The IUPAC name of 2-[(2S,6S)-6-methyloxan-2-yl]propanedioic acid (CID 130883163) is 2-[(2S,6S)-6-methyloxan-2-yl]propanedioic acid.
What is the SMILES notation for 2-[(2S,6S)-6-methyloxan-2-yl]propanedioic acid?
The canonical SMILES for 2-[(2S,6S)-6-methyloxan-2-yl]propanedioic acid is C[C@H]1CCC[C@@H](C(C(=O)O)C(=O)O)O1.
What is the InChIKey of 2-[(2S,6S)-6-methyloxan-2-yl]propanedioic acid?
The InChIKey is AIHOWCXLNMRLOS-WDSKDSINSA-N. The full InChI is InChI=1S/C9H14O5/c1-5-3-2-4-6(14-5)7(8(10)11)9(12)13/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1.
What are the key properties of 2-[(2S,6S)-6-methyloxan-2-yl]propanedioic acid?
2-[(2S,6S)-6-methyloxan-2-yl]propanedioic acid has a molecular weight of 202.21 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-6-methyloxan-2-yl]propanedioic acid is sourced from PubChem (CID 130883163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).