ethyl (1S,2S,5R,6S)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate

C9H14O3 — CID 178200167

IUPACethyl (1S,2S,5R,6S)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CC[C@H](O)[C@@H]21
InChIInChI=1S/C9H14O3/c1-2-12-9(11)8-5-3-4-6(10)7(5)8/h5-8,10H,2-4H2,1H3/t5-,6+,7-,8+/m1/s1
InChIKeyRBXCMMRRMCXTGF-CWKFCGSDSA-N
MW170.21 g/mol
LogP0.57
Rot. Bonds2

About ethyl (1S,2S,5R,6S)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate

ethyl (1S,2S,5R,6S)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 178200167) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (1S,2S,5R,6S)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,5R,6S)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
PubChem CID178200167
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl (1S,2S,5R,6S)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CC[C@H](O)[C@@H]21
InChIInChI=1S/C9H14O3/c1-2-12-9(11)8-5-3-4-6(10)7(5)8/h5-8,10H,2-4H2,1H3/t5-,6+,7-,8+/m1/s1
InChIKeyRBXCMMRRMCXTGF-CWKFCGSDSA-N
XLogP0.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,5R,6S)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1S,2S,5R,6S)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate (CID 178200167) is ethyl (1S,2S,5R,6S)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1S,2S,5R,6S)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1S,2S,5R,6S)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2CC[C@H](O)[C@@H]21.
What is the InChIKey of ethyl (1S,2S,5R,6S)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is RBXCMMRRMCXTGF-CWKFCGSDSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-12-9(11)8-5-3-4-6(10)7(5)8/h5-8,10H,2-4H2,1H3/t5-,6+,7-,8+/m1/s1.
What are the key properties of ethyl (1S,2S,5R,6S)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1S,2S,5R,6S)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,5R,6S)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 178200167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).