ethyl (1R,1aR,6bS)-6-[(1R)-1-hydroxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate

C15H18O4 — CID 140749104

IUPACethyl (1R,1aR,6bS)-6-[(1R)-1-hydroxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2Oc3c(C)ccc([C@@H](C)O)c3[C@@H]21
InChIInChI=1S/C15H18O4/c1-4-18-15(17)12-11-10-9(8(3)16)6-5-7(2)13(10)19-14(11)12/h5-6,8,11-12,14,16H,4H2,1-3H3/t8-,11-,12-,14-/m1/s1
InChIKeyGJKOUXBUGZJUBW-LHNIVKCTSA-N
MW262.30 g/mol
LogP2.09
Rot. Bonds3

About ethyl (1R,1aR,6bS)-6-[(1R)-1-hydroxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate

ethyl (1R,1aR,6bS)-6-[(1R)-1-hydroxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate (PubChem CID 140749104) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is ethyl (1R,1aR,6bS)-6-[(1R)-1-hydroxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,1aR,6bS)-6-[(1R)-1-hydroxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
PubChem CID140749104
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Nameethyl (1R,1aR,6bS)-6-[(1R)-1-hydroxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2Oc3c(C)ccc([C@@H](C)O)c3[C@@H]21
InChIInChI=1S/C15H18O4/c1-4-18-15(17)12-11-10-9(8(3)16)6-5-7(2)13(10)19-14(11)12/h5-6,8,11-12,14,16H,4H2,1-3H3/t8-,11-,12-,14-/m1/s1
InChIKeyGJKOUXBUGZJUBW-LHNIVKCTSA-N
XLogP2.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,1aR,6bS)-6-[(1R)-1-hydroxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,1aR,6bS)-6-[(1R)-1-hydroxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
The IUPAC name of ethyl (1R,1aR,6bS)-6-[(1R)-1-hydroxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate (CID 140749104) is ethyl (1R,1aR,6bS)-6-[(1R)-1-hydroxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate.
What is the SMILES notation for ethyl (1R,1aR,6bS)-6-[(1R)-1-hydroxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
The canonical SMILES for ethyl (1R,1aR,6bS)-6-[(1R)-1-hydroxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate is CCOC(=O)[C@H]1[C@@H]2Oc3c(C)ccc([C@@H](C)O)c3[C@@H]21.
What is the InChIKey of ethyl (1R,1aR,6bS)-6-[(1R)-1-hydroxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
The InChIKey is GJKOUXBUGZJUBW-LHNIVKCTSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-18-15(17)12-11-10-9(8(3)16)6-5-7(2)13(10)19-14(11)12/h5-6,8,11-12,14,16H,4H2,1-3H3/t8-,11-,12-,14-/m1/s1.
What are the key properties of ethyl (1R,1aR,6bS)-6-[(1R)-1-hydroxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
ethyl (1R,1aR,6bS)-6-[(1R)-1-hydroxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate has a molecular weight of 262.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,1aR,6bS)-6-[(1R)-1-hydroxyethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate is sourced from PubChem (CID 140749104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).