(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxooxolane-2-carboxylic acid

C10H14O6 — CID 57080092

IUPAC(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxooxolane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@@H]1C(=O)CO[C@@H]1C(=O)O
InChIInChI=1S/C10H14O6/c1-10(2,3)16-9(14)6-5(11)4-15-7(6)8(12)13/h6-7H,4H2,1-3H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyMPNLYUZKZBERKM-RQJHMYQMSA-N
MW230.22 g/mol
LogP-0.00
Rot. Bonds2

About (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxooxolane-2-carboxylic acid

(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxooxolane-2-carboxylic acid (PubChem CID 57080092) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxooxolane-2-carboxylic acid
PubChem CID57080092
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxooxolane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@@H]1C(=O)CO[C@@H]1C(=O)O
InChIInChI=1S/C10H14O6/c1-10(2,3)16-9(14)6-5(11)4-15-7(6)8(12)13/h6-7H,4H2,1-3H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyMPNLYUZKZBERKM-RQJHMYQMSA-N
XLogP-0.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxooxolane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxooxolane-2-carboxylic acid (CID 57080092) is (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxooxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxooxolane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxooxolane-2-carboxylic acid is CC(C)(C)OC(=O)[C@@H]1C(=O)CO[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxooxolane-2-carboxylic acid?
The InChIKey is MPNLYUZKZBERKM-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H14O6/c1-10(2,3)16-9(14)6-5(11)4-15-7(6)8(12)13/h6-7H,4H2,1-3H3,(H,12,13)/t6-,7+/m1/s1.
What are the key properties of (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxooxolane-2-carboxylic acid?
(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxooxolane-2-carboxylic acid has a molecular weight of 230.22 g/mol, XLogP of -0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 57080092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).