(2R,5S)-5-(3-methoxy-3-oxopropyl)oxolane-2-carboxylic acid

C9H14O5 — CID 125424526

IUPAC(2R,5S)-5-(3-methoxy-3-oxopropyl)oxolane-2-carboxylic acid
SMILESCOC(=O)CC[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C9H14O5/c1-13-8(10)5-3-6-2-4-7(14-6)9(11)12/h6-7H,2-5H2,1H3,(H,11,12)/t6-,7+/m0/s1
InChIKeyMRZOBYXLLOJEQD-NKWVEPMBSA-N
MW202.21 g/mol
LogP0.57
Rot. Bonds4

About (2R,5S)-5-(3-methoxy-3-oxopropyl)oxolane-2-carboxylic acid

(2R,5S)-5-(3-methoxy-3-oxopropyl)oxolane-2-carboxylic acid (PubChem CID 125424526) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (2R,5S)-5-(3-methoxy-3-oxopropyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-(3-methoxy-3-oxopropyl)oxolane-2-carboxylic acid
PubChem CID125424526
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(2R,5S)-5-(3-methoxy-3-oxopropyl)oxolane-2-carboxylic acid
SMILESCOC(=O)CC[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C9H14O5/c1-13-8(10)5-3-6-2-4-7(14-6)9(11)12/h6-7H,2-5H2,1H3,(H,11,12)/t6-,7+/m0/s1
InChIKeyMRZOBYXLLOJEQD-NKWVEPMBSA-N
XLogP0.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(3-methoxy-3-oxopropyl)oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-(3-methoxy-3-oxopropyl)oxolane-2-carboxylic acid (CID 125424526) is (2R,5S)-5-(3-methoxy-3-oxopropyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-(3-methoxy-3-oxopropyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-(3-methoxy-3-oxopropyl)oxolane-2-carboxylic acid is COC(=O)CC[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-(3-methoxy-3-oxopropyl)oxolane-2-carboxylic acid?
The InChIKey is MRZOBYXLLOJEQD-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H14O5/c1-13-8(10)5-3-6-2-4-7(14-6)9(11)12/h6-7H,2-5H2,1H3,(H,11,12)/t6-,7+/m0/s1.
What are the key properties of (2R,5S)-5-(3-methoxy-3-oxopropyl)oxolane-2-carboxylic acid?
(2R,5S)-5-(3-methoxy-3-oxopropyl)oxolane-2-carboxylic acid has a molecular weight of 202.21 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-(3-methoxy-3-oxopropyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 125424526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).