ethyl 2-[(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.1.0]hexan-1-yl]acetate

C9H14O4 — CID 11557404

IUPACethyl 2-[(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.1.0]hexan-1-yl]acetate
SMILESCCOC(=O)C[C@@]12CC[C@H](O)[C@@H]1O2
InChIInChI=1S/C9H14O4/c1-2-12-7(11)5-9-4-3-6(10)8(9)13-9/h6,8,10H,2-5H2,1H3/t6-,8-,9-/m0/s1
InChIKeyGVFZEWNEQNKDTQ-XVYDVKMFSA-N
MW186.21 g/mol
LogP0.23
Rot. Bonds3

About ethyl 2-[(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.1.0]hexan-1-yl]acetate

ethyl 2-[(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.1.0]hexan-1-yl]acetate (PubChem CID 11557404) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 2-[(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.1.0]hexan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.1.0]hexan-1-yl]acetate
PubChem CID11557404
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 2-[(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.1.0]hexan-1-yl]acetate
SMILESCCOC(=O)C[C@@]12CC[C@H](O)[C@@H]1O2
InChIInChI=1S/C9H14O4/c1-2-12-7(11)5-9-4-3-6(10)8(9)13-9/h6,8,10H,2-5H2,1H3/t6-,8-,9-/m0/s1
InChIKeyGVFZEWNEQNKDTQ-XVYDVKMFSA-N
XLogP0.23
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 2-[(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.1.0]hexan-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.1.0]hexan-1-yl]acetate (CID 11557404) is ethyl 2-[(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.1.0]hexan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.1.0]hexan-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.1.0]hexan-1-yl]acetate is CCOC(=O)C[C@@]12CC[C@H](O)[C@@H]1O2.
What is the InChIKey of ethyl 2-[(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.1.0]hexan-1-yl]acetate?
The InChIKey is GVFZEWNEQNKDTQ-XVYDVKMFSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-12-7(11)5-9-4-3-6(10)8(9)13-9/h6,8,10H,2-5H2,1H3/t6-,8-,9-/m0/s1.
What are the key properties of ethyl 2-[(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.1.0]hexan-1-yl]acetate?
ethyl 2-[(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.1.0]hexan-1-yl]acetate has a molecular weight of 186.21 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.1.0]hexan-1-yl]acetate is sourced from PubChem (CID 11557404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).