ethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate

C18H22O5 — CID 140749149

IUPACethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2Oc3c(C)ccc([C@@H](C)OC[C@H]4CO4)c3[C@@H]21
InChIInChI=1S/C18H22O5/c1-4-20-18(19)15-14-13-12(10(3)21-7-11-8-22-11)6-5-9(2)16(13)23-17(14)15/h5-6,10-11,14-15,17H,4,7-8H2,1-3H3/t10-,11+,14-,15-,17-/m1/s1
InChIKeyWQTWZPGOSDYBHK-IEVKHXHJSA-N
MW318.37 g/mol
LogP2.51
Rot. Bonds6

About ethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate

ethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate (PubChem CID 140749149) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
PubChem CID140749149
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Nameethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2Oc3c(C)ccc([C@@H](C)OC[C@H]4CO4)c3[C@@H]21
InChIInChI=1S/C18H22O5/c1-4-20-18(19)15-14-13-12(10(3)21-7-11-8-22-11)6-5-9(2)16(13)23-17(14)15/h5-6,10-11,14-15,17H,4,7-8H2,1-3H3/t10-,11+,14-,15-,17-/m1/s1
InChIKeyWQTWZPGOSDYBHK-IEVKHXHJSA-N
XLogP2.51
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate with MolForge

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Related Compounds

2-[5-(4-Hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid
CID 22228623
Methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 3776337
Methyl 7-ethoxy-2-(3-ethoxy-4-methoxyphenyl)-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 177376422
methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-4-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 177376424
5-(2',3'-Epoxy-3',3'-dimethylpropoxy)-7-methoxy-6-methylphthalide
CID 139584501
Asperisocoumarin B
CID 156581392
methyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 71714421
(3aR,5S,9bR)-6,9-dimethoxy-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one
CID 46186024
(3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one
CID 71578620
(3aS,5S,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one
CID 100929819
ethyl (1R,1aR,6bS)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
CID 154708511
5-(2-Methoxyethyl)-2,2-dimethyl-2h-furo[3,4-h]chromen-7(9h)-one
CID 154732272

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
The IUPAC name of ethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate (CID 140749149) is ethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate.
What is the SMILES notation for ethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
The canonical SMILES for ethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate is CCOC(=O)[C@H]1[C@@H]2Oc3c(C)ccc([C@@H](C)OC[C@H]4CO4)c3[C@@H]21.
What is the InChIKey of ethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
The InChIKey is WQTWZPGOSDYBHK-IEVKHXHJSA-N. The full InChI is InChI=1S/C18H22O5/c1-4-20-18(19)15-14-13-12(10(3)21-7-11-8-22-11)6-5-9(2)16(13)23-17(14)15/h5-6,10-11,14-15,17H,4,7-8H2,1-3H3/t10-,11+,14-,15-,17-/m1/s1.
What are the key properties of ethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
ethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate is sourced from PubChem (CID 140749149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).