ethyl 2,2,4-trimethyl-7-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylate

C21H28O5 — CID 118181570

IUPACethyl 2,2,4-trimethyl-7-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylate
SMILESCCOC(=O)C1C2c3c(C(C)OC[C@H]4CO4)ccc(C)c3OC(C)(C)C12
InChIInChI=1S/C21H28O5/c1-6-23-20(22)17-16-15-14(12(3)24-9-13-10-25-13)8-7-11(2)19(15)26-21(4,5)18(16)17/h7-8,12-13,16-18H,6,9-10H2,1-5H3/t12?,13-,16?,17?,18?/m0/s1
InChIKeyDQLFOIWZWRCISZ-AMJNWQFQSA-N
MW360.45 g/mol
LogP3.54
Rot. Bonds6

About ethyl 2,2,4-trimethyl-7-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylate

ethyl 2,2,4-trimethyl-7-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylate (PubChem CID 118181570) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl 2,2,4-trimethyl-7-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2,4-trimethyl-7-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylate
PubChem CID118181570
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Nameethyl 2,2,4-trimethyl-7-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylate
SMILESCCOC(=O)C1C2c3c(C(C)OC[C@H]4CO4)ccc(C)c3OC(C)(C)C12
InChIInChI=1S/C21H28O5/c1-6-23-20(22)17-16-15-14(12(3)24-9-13-10-25-13)8-7-11(2)19(15)26-21(4,5)18(16)17/h7-8,12-13,16-18H,6,9-10H2,1-5H3/t12?,13-,16?,17?,18?/m0/s1
InChIKeyDQLFOIWZWRCISZ-AMJNWQFQSA-N
XLogP3.54
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,2,4-trimethyl-7-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylate?
The IUPAC name of ethyl 2,2,4-trimethyl-7-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylate (CID 118181570) is ethyl 2,2,4-trimethyl-7-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylate.
What is the SMILES notation for ethyl 2,2,4-trimethyl-7-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylate?
The canonical SMILES for ethyl 2,2,4-trimethyl-7-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylate is CCOC(=O)C1C2c3c(C(C)OC[C@H]4CO4)ccc(C)c3OC(C)(C)C12.
What is the InChIKey of ethyl 2,2,4-trimethyl-7-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylate?
The InChIKey is DQLFOIWZWRCISZ-AMJNWQFQSA-N. The full InChI is InChI=1S/C21H28O5/c1-6-23-20(22)17-16-15-14(12(3)24-9-13-10-25-13)8-7-11(2)19(15)26-21(4,5)18(16)17/h7-8,12-13,16-18H,6,9-10H2,1-5H3/t12?,13-,16?,17?,18?/m0/s1.
What are the key properties of ethyl 2,2,4-trimethyl-7-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylate?
ethyl 2,2,4-trimethyl-7-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,4-trimethyl-7-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylate is sourced from PubChem (CID 118181570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).