(4S)-6-bromo-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol

C15H21BrO3 — CID 104951248

IUPAC(4S)-6-bromo-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol
SMILESCOC(C)(C)CC1(C)C[C@H](O)c2cc(Br)ccc2O1
InChIInChI=1S/C15H21BrO3/c1-14(2,18-4)9-15(3)8-12(17)11-7-10(16)5-6-13(11)19-15/h5-7,12,17H,8-9H2,1-4H3/t12-,15?/m0/s1
InChIKeyKLEVCUURRFEDBO-SFVWDYPZSA-N
MW329.23 g/mol
LogP3.84
Rot. Bonds3

About (4S)-6-bromo-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol

(4S)-6-bromo-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol (PubChem CID 104951248) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is (4S)-6-bromo-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name(4S)-6-bromo-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol
PubChem CID104951248
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name(4S)-6-bromo-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol
SMILESCOC(C)(C)CC1(C)C[C@H](O)c2cc(Br)ccc2O1
InChIInChI=1S/C15H21BrO3/c1-14(2,18-4)9-15(3)8-12(17)11-7-10(16)5-6-13(11)19-15/h5-7,12,17H,8-9H2,1-4H3/t12-,15?/m0/s1
InChIKeyKLEVCUURRFEDBO-SFVWDYPZSA-N
XLogP3.84
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-6-chloro-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 104949008
(4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol
CID 104951175
7-bromo-N-ethyl-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-amine
CID 114711707
6-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol
CID 114715563
6-bromo-2,2-di(propan-2-yl)-3,4-dihydrochromen-4-ol
CID 112743534
(4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol
CID 104949705
6-bromo-2-butan-2-yl-2-methyl-3,4-dihydrochromen-4-ol
CID 114274978
6-bromo-4'-propylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 114715550
6-bromo-4'-methylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 114715652
6-methoxy-2-(2-methoxyethyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 114715309
(4S)-7-bromo-2-(cyclobutylmethyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 104949635
(4S)-6-fluoro-2-(2-methoxyethyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 104948064

Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol?
The IUPAC name of (4S)-6-bromo-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol (CID 104951248) is (4S)-6-bromo-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol.
What is the SMILES notation for (4S)-6-bromo-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol?
The canonical SMILES for (4S)-6-bromo-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol is COC(C)(C)CC1(C)C[C@H](O)c2cc(Br)ccc2O1.
What is the InChIKey of (4S)-6-bromo-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol?
The InChIKey is KLEVCUURRFEDBO-SFVWDYPZSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-14(2,18-4)9-15(3)8-12(17)11-7-10(16)5-6-13(11)19-15/h5-7,12,17H,8-9H2,1-4H3/t12-,15?/m0/s1.
What are the key properties of (4S)-6-bromo-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol?
(4S)-6-bromo-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol has a molecular weight of 329.23 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 104951248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).