(2S)-2-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid

C8H12O3 — CID 57371256

IUPAC(2S)-2-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid
SMILESC[C@H](C(=O)O)C1CC[C@@H]2O[C@H]12
InChIInChI=1S/C8H12O3/c1-4(8(9)10)5-2-3-6-7(5)11-6/h4-7H,2-3H2,1H3,(H,9,10)/t4-,5?,6-,7+/m0/s1
InChIKeyDVRGUALRCRHKJY-HNMQFRHFSA-N
MW156.18 g/mol
LogP0.88
Rot. Bonds2

About (2S)-2-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid

(2S)-2-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid (PubChem CID 57371256) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (2S)-2-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid
PubChem CID57371256
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(2S)-2-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid
SMILESC[C@H](C(=O)O)C1CC[C@@H]2O[C@H]12
InChIInChI=1S/C8H12O3/c1-4(8(9)10)5-2-3-6-7(5)11-6/h4-7H,2-3H2,1H3,(H,9,10)/t4-,5?,6-,7+/m0/s1
InChIKeyDVRGUALRCRHKJY-HNMQFRHFSA-N
XLogP0.88
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid (CID 57371256) is (2S)-2-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid is C[C@H](C(=O)O)C1CC[C@@H]2O[C@H]12.
What is the InChIKey of (2S)-2-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid?
The InChIKey is DVRGUALRCRHKJY-HNMQFRHFSA-N. The full InChI is InChI=1S/C8H12O3/c1-4(8(9)10)5-2-3-6-7(5)11-6/h4-7H,2-3H2,1H3,(H,9,10)/t4-,5?,6-,7+/m0/s1.
What are the key properties of (2S)-2-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid?
(2S)-2-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid has a molecular weight of 156.18 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid is sourced from PubChem (CID 57371256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).