[3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate

C27H30O5 — CID 78238758

IUPAC[3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OC2CCC3C(=O)C(Oc4ccc(C(C)(C)C)cc4)=COC3C2)c1
InChIInChI=1S/C27H30O5/c1-17-6-5-7-18(14-17)26(29)32-21-12-13-22-23(15-21)30-16-24(25(22)28)31-20-10-8-19(9-11-20)27(2,3)4/h5-11,14,16,21-23H,12-13,15H2,1-4H3
InChIKeyLEFBIEDRCJXDRL-UHFFFAOYSA-N
MW434.53 g/mol
LogP5.51
Rot. Bonds4

About [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate

[3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate (PubChem CID 78238758) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate
PubChem CID78238758
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Name[3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OC2CCC3C(=O)C(Oc4ccc(C(C)(C)C)cc4)=COC3C2)c1
InChIInChI=1S/C27H30O5/c1-17-6-5-7-18(14-17)26(29)32-21-12-13-22-23(15-21)30-16-24(25(22)28)31-20-10-8-19(9-11-20)27(2,3)4/h5-11,14,16,21-23H,12-13,15H2,1-4H3
InChIKeyLEFBIEDRCJXDRL-UHFFFAOYSA-N
XLogP5.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate?
The IUPAC name of [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate (CID 78238758) is [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate.
What is the SMILES notation for [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate?
The canonical SMILES for [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate is Cc1cccc(C(=O)OC2CCC3C(=O)C(Oc4ccc(C(C)(C)C)cc4)=COC3C2)c1.
What is the InChIKey of [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate?
The InChIKey is LEFBIEDRCJXDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O5/c1-17-6-5-7-18(14-17)26(29)32-21-12-13-22-23(15-21)30-16-24(25(22)28)31-20-10-8-19(9-11-20)27(2,3)4/h5-11,14,16,21-23H,12-13,15H2,1-4H3.
What are the key properties of [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate?
[3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate has a molecular weight of 434.53 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate is sourced from PubChem (CID 78238758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).