ethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate

C17H18O4 — CID 124824195

IUPACethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CC[C@]3(CC(=O)c4ccccc4O3)[C@@H]21
InChIInChI=1S/C17H18O4/c1-2-20-16(19)14-11-7-8-17(15(11)14)9-12(18)10-5-3-4-6-13(10)21-17/h3-6,11,14-15H,2,7-9H2,1H3/t11-,14+,15-,17-/m0/s1
InChIKeyBMEIZSDUOVZRDQ-UTNFCUCBSA-N
MW286.33 g/mol
LogP2.61
Rot. Bonds2

About ethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate

ethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate (PubChem CID 124824195) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate
PubChem CID124824195
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Nameethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CC[C@]3(CC(=O)c4ccccc4O3)[C@@H]21
InChIInChI=1S/C17H18O4/c1-2-20-16(19)14-11-7-8-17(15(11)14)9-12(18)10-5-3-4-6-13(10)21-17/h3-6,11,14-15H,2,7-9H2,1H3/t11-,14+,15-,17-/m0/s1
InChIKeyBMEIZSDUOVZRDQ-UTNFCUCBSA-N
XLogP2.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate?
The IUPAC name of ethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate (CID 124824195) is ethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate.
What is the SMILES notation for ethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate?
The canonical SMILES for ethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate is CCOC(=O)[C@@H]1[C@@H]2CC[C@]3(CC(=O)c4ccccc4O3)[C@@H]21.
What is the InChIKey of ethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate?
The InChIKey is BMEIZSDUOVZRDQ-UTNFCUCBSA-N. The full InChI is InChI=1S/C17H18O4/c1-2-20-16(19)14-11-7-8-17(15(11)14)9-12(18)10-5-3-4-6-13(10)21-17/h3-6,11,14-15H,2,7-9H2,1H3/t11-,14+,15-,17-/m0/s1.
What are the key properties of ethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate?
ethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate is sourced from PubChem (CID 124824195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).