7-(3-bromopropoxy)-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

C18H21BrO4 — CID 77077896

IUPAC7-(3-bromopropoxy)-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(O)cc2)=COC2CC(OCCCBr)CCC12
InChIInChI=1S/C18H21BrO4/c19-8-1-9-22-14-6-7-15-17(10-14)23-11-16(18(15)21)12-2-4-13(20)5-3-12/h2-5,11,14-15,17,20H,1,6-10H2
InChIKeyYOOOLYXSVXXOOV-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.67
Rot. Bonds5

About 7-(3-bromopropoxy)-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

7-(3-bromopropoxy)-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 77077896) has the molecular formula C18H21BrO4 and a molecular weight of 381.27 g/mol. Its IUPAC name is 7-(3-bromopropoxy)-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-(3-bromopropoxy)-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID77077896
Molecular FormulaC18H21BrO4
Molecular Weight381.27 g/mol
Exact Mass380.06
IUPAC Name7-(3-bromopropoxy)-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(O)cc2)=COC2CC(OCCCBr)CCC12
InChIInChI=1S/C18H21BrO4/c19-8-1-9-22-14-6-7-15-17(10-14)23-11-16(18(15)21)12-2-4-13(20)5-3-12/h2-5,11,14-15,17,20H,1,6-10H2
InChIKeyYOOOLYXSVXXOOV-UHFFFAOYSA-N
XLogP3.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromopropoxy)-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-(3-bromopropoxy)-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 77077896) is 7-(3-bromopropoxy)-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-(3-bromopropoxy)-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-(3-bromopropoxy)-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccc(O)cc2)=COC2CC(OCCCBr)CCC12.
What is the InChIKey of 7-(3-bromopropoxy)-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is YOOOLYXSVXXOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO4/c19-8-1-9-22-14-6-7-15-17(10-14)23-11-16(18(15)21)12-2-4-13(20)5-3-12/h2-5,11,14-15,17,20H,1,6-10H2.
What are the key properties of 7-(3-bromopropoxy)-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-(3-bromopropoxy)-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 381.27 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromopropoxy)-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 77077896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).