(2S,4R)-4-methoxycarbonyloxolane-2-carboxylic acid

C7H10O5 — CID 99996303

IUPAC(2S,4R)-4-methoxycarbonyloxolane-2-carboxylic acid
SMILESCOC(=O)[C@H]1CO[C@H](C(=O)O)C1
InChIInChI=1S/C7H10O5/c1-11-7(10)4-2-5(6(8)9)12-3-4/h4-5H,2-3H2,1H3,(H,8,9)/t4-,5+/m1/s1
InChIKeyPIHZWBJNDYRQKY-UHNVWZDZSA-N
MW174.15 g/mol
LogP-0.35
Rot. Bonds2

About (2S,4R)-4-methoxycarbonyloxolane-2-carboxylic acid

(2S,4R)-4-methoxycarbonyloxolane-2-carboxylic acid (PubChem CID 99996303) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (2S,4R)-4-methoxycarbonyloxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-methoxycarbonyloxolane-2-carboxylic acid
PubChem CID99996303
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(2S,4R)-4-methoxycarbonyloxolane-2-carboxylic acid
SMILESCOC(=O)[C@H]1CO[C@H](C(=O)O)C1
InChIInChI=1S/C7H10O5/c1-11-7(10)4-2-5(6(8)9)12-3-4/h4-5H,2-3H2,1H3,(H,8,9)/t4-,5+/m1/s1
InChIKeyPIHZWBJNDYRQKY-UHNVWZDZSA-N
XLogP-0.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methoxycarbonyloxolane-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-methoxycarbonyloxolane-2-carboxylic acid (CID 99996303) is (2S,4R)-4-methoxycarbonyloxolane-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-methoxycarbonyloxolane-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-methoxycarbonyloxolane-2-carboxylic acid is COC(=O)[C@H]1CO[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-methoxycarbonyloxolane-2-carboxylic acid?
The InChIKey is PIHZWBJNDYRQKY-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H10O5/c1-11-7(10)4-2-5(6(8)9)12-3-4/h4-5H,2-3H2,1H3,(H,8,9)/t4-,5+/m1/s1.
What are the key properties of (2S,4R)-4-methoxycarbonyloxolane-2-carboxylic acid?
(2S,4R)-4-methoxycarbonyloxolane-2-carboxylic acid has a molecular weight of 174.15 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methoxycarbonyloxolane-2-carboxylic acid is sourced from PubChem (CID 99996303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).