(2-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 4-(2-ethylpentyl)benzoate

C23H30O4 — CID 21063320

IUPAC(2-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 4-(2-ethylpentyl)benzoate
SMILESCCCC(CC)Cc1ccc(C(=O)OC2CCC3C=CC(=O)OC3C2)cc1
InChIInChI=1S/C23H30O4/c1-3-5-16(4-2)14-17-6-8-19(9-7-17)23(25)26-20-12-10-18-11-13-22(24)27-21(18)15-20/h6-9,11,13,16,18,20-21H,3-5,10,12,14-15H2,1-2H3
InChIKeyFLPCLXYWWIYEGC-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.86
Rot. Bonds7

About (2-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 4-(2-ethylpentyl)benzoate

(2-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 4-(2-ethylpentyl)benzoate (PubChem CID 21063320) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is (2-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 4-(2-ethylpentyl)benzoate.

Molecular Properties

Compound Name(2-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 4-(2-ethylpentyl)benzoate
PubChem CID21063320
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name(2-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 4-(2-ethylpentyl)benzoate
SMILESCCCC(CC)Cc1ccc(C(=O)OC2CCC3C=CC(=O)OC3C2)cc1
InChIInChI=1S/C23H30O4/c1-3-5-16(4-2)14-17-6-8-19(9-7-17)23(25)26-20-12-10-18-11-13-22(24)27-21(18)15-20/h6-9,11,13,16,18,20-21H,3-5,10,12,14-15H2,1-2H3
InChIKeyFLPCLXYWWIYEGC-UHFFFAOYSA-N
XLogP4.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 4-(2-ethylpentyl)benzoate?
The IUPAC name of (2-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 4-(2-ethylpentyl)benzoate (CID 21063320) is (2-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 4-(2-ethylpentyl)benzoate.
What is the SMILES notation for (2-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 4-(2-ethylpentyl)benzoate?
The canonical SMILES for (2-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 4-(2-ethylpentyl)benzoate is CCCC(CC)Cc1ccc(C(=O)OC2CCC3C=CC(=O)OC3C2)cc1.
What is the InChIKey of (2-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 4-(2-ethylpentyl)benzoate?
The InChIKey is FLPCLXYWWIYEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-3-5-16(4-2)14-17-6-8-19(9-7-17)23(25)26-20-12-10-18-11-13-22(24)27-21(18)15-20/h6-9,11,13,16,18,20-21H,3-5,10,12,14-15H2,1-2H3.
What are the key properties of (2-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 4-(2-ethylpentyl)benzoate?
(2-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 4-(2-ethylpentyl)benzoate has a molecular weight of 370.49 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 4-(2-ethylpentyl)benzoate is sourced from PubChem (CID 21063320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).