ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate

C24H24O6 — CID 78237666

IUPACethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate
SMILESCCOC(=O)OC1CCC2C(=O)C(Oc3ccc(-c4ccccc4)cc3)=COC2C1
InChIInChI=1S/C24H24O6/c1-2-27-24(26)30-19-12-13-20-21(14-19)28-15-22(23(20)25)29-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19-21H,2,12-14H2,1H3
InChIKeySUYBLBBHEJAPJK-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.88
Rot. Bonds5

About ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate

ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate (PubChem CID 78237666) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate.

Molecular Properties

Compound Nameethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate
PubChem CID78237666
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Nameethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate
SMILESCCOC(=O)OC1CCC2C(=O)C(Oc3ccc(-c4ccccc4)cc3)=COC2C1
InChIInChI=1S/C24H24O6/c1-2-27-24(26)30-19-12-13-20-21(14-19)28-15-22(23(20)25)29-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19-21H,2,12-14H2,1H3
InChIKeySUYBLBBHEJAPJK-UHFFFAOYSA-N
XLogP4.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate?
The IUPAC name of ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate (CID 78237666) is ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate.
What is the SMILES notation for ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate?
The canonical SMILES for ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate is CCOC(=O)OC1CCC2C(=O)C(Oc3ccc(-c4ccccc4)cc3)=COC2C1.
What is the InChIKey of ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate?
The InChIKey is SUYBLBBHEJAPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O6/c1-2-27-24(26)30-19-12-13-20-21(14-19)28-15-22(23(20)25)29-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19-21H,2,12-14H2,1H3.
What are the key properties of ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate?
ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate has a molecular weight of 408.45 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate is sourced from PubChem (CID 78237666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).