(4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol

C13H17BrO2 — CID 104949560

IUPAC(4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol
SMILESCCC1(CC)C[C@H](O)c2ccc(Br)cc2O1
InChIInChI=1S/C13H17BrO2/c1-3-13(4-2)8-11(15)10-6-5-9(14)7-12(10)16-13/h5-7,11,15H,3-4,8H2,1-2H3/t11-/m0/s1
InChIKeyYQVHMMXOKFCCRB-NSHDSACASA-N
MW285.18 g/mol
LogP3.82
Rot. Bonds2

About (4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol

(4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol (PubChem CID 104949560) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is (4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name(4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol
PubChem CID104949560
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name(4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol
SMILESCCC1(CC)C[C@H](O)c2ccc(Br)cc2O1
InChIInChI=1S/C13H17BrO2/c1-3-13(4-2)8-11(15)10-6-5-9(14)7-12(10)16-13/h5-7,11,15H,3-4,8H2,1-2H3/t11-/m0/s1
InChIKeyYQVHMMXOKFCCRB-NSHDSACASA-N
XLogP3.82
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol
CID 114714714
(4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol
CID 104949705
6-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol
CID 114715563
(4R)-2,2-diethyl-3,4-dihydrochromen-4-ol
CID 104950045
(4R)-7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 104949332
(4R)-7-bromo-2'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-oxane]-4-ol
CID 104949352
6-bromo-2,2-diethyl-3,4-dihydrochromen-4-amine
CID 114709977
7-bromo-2'-ethylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 114714615
(4S)-7-bromo-2-(cyclobutylmethyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 104949635
(4S)-7-bromo-2'-methylspiro[3,4-dihydrochromene-2,4'-thiolane]-4-ol
CID 104949633
7-bromo-3'-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ol
CID 114714735
(4S)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol
CID 104951969

Frequently Asked Questions

What is the IUPAC name of (4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol?
The IUPAC name of (4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol (CID 104949560) is (4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol.
What is the SMILES notation for (4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol?
The canonical SMILES for (4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol is CCC1(CC)C[C@H](O)c2ccc(Br)cc2O1.
What is the InChIKey of (4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol?
The InChIKey is YQVHMMXOKFCCRB-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrO2/c1-3-13(4-2)8-11(15)10-6-5-9(14)7-12(10)16-13/h5-7,11,15H,3-4,8H2,1-2H3/t11-/m0/s1.
What are the key properties of (4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol?
(4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol has a molecular weight of 285.18 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 104949560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).