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

C15H19BrO2 — CID 104949635

IUPAC(4S)-7-bromo-2-(cyclobutylmethyl)-2-methyl-3,4-dihydrochromen-4-ol
SMILESCC1(CC2CCC2)C[C@H](O)c2ccc(Br)cc2O1
InChIInChI=1S/C15H19BrO2/c1-15(8-10-3-2-4-10)9-13(17)12-6-5-11(16)7-14(12)18-15/h5-7,10,13,17H,2-4,8-9H2,1H3/t13-,15?/m0/s1
InChIKeyASXHXNWMPQMQPZ-CFMCSPIPSA-N
MW311.22 g/mol
LogP4.21
Rot. Bonds2

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

(4S)-7-bromo-2-(cyclobutylmethyl)-2-methyl-3,4-dihydrochromen-4-ol (PubChem CID 104949635) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is (4S)-7-bromo-2-(cyclobutylmethyl)-2-methyl-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name(4S)-7-bromo-2-(cyclobutylmethyl)-2-methyl-3,4-dihydrochromen-4-ol
PubChem CID104949635
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name(4S)-7-bromo-2-(cyclobutylmethyl)-2-methyl-3,4-dihydrochromen-4-ol
SMILESCC1(CC2CCC2)C[C@H](O)c2ccc(Br)cc2O1
InChIInChI=1S/C15H19BrO2/c1-15(8-10-3-2-4-10)9-13(17)12-6-5-11(16)7-14(12)18-15/h5-7,10,13,17H,2-4,8-9H2,1H3/t13-,15?/m0/s1
InChIKeyASXHXNWMPQMQPZ-CFMCSPIPSA-N
XLogP4.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol
CID 104949705
(4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol
CID 104949560
7-bromo-2'-ethylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 114714615
7-bromo-3'-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ol
CID 114714735
7-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol
CID 114714714
(4S)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol
CID 104949601
(4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol
CID 104951175
(4S)-7-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,5'-thiane]-4-ol
CID 104949578
2-(cyclobutylmethyl)-7-methoxy-N,2-dimethyl-3,4-dihydrochromen-4-amine
CID 114710888
(4S)-7-bromo-2'-methylspiro[3,4-dihydrochromene-2,4'-thiolane]-4-ol
CID 104949633
(4S)-2-(cyclobutylmethyl)-2-methyl-3,4-dihydrochromen-4-amine
CID 104945926
(4R)-7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 104949332

Frequently Asked Questions

What is the IUPAC name of (4S)-7-bromo-2-(cyclobutylmethyl)-2-methyl-3,4-dihydrochromen-4-ol?
The IUPAC name of (4S)-7-bromo-2-(cyclobutylmethyl)-2-methyl-3,4-dihydrochromen-4-ol (CID 104949635) is (4S)-7-bromo-2-(cyclobutylmethyl)-2-methyl-3,4-dihydrochromen-4-ol.
What is the SMILES notation for (4S)-7-bromo-2-(cyclobutylmethyl)-2-methyl-3,4-dihydrochromen-4-ol?
The canonical SMILES for (4S)-7-bromo-2-(cyclobutylmethyl)-2-methyl-3,4-dihydrochromen-4-ol is CC1(CC2CCC2)C[C@H](O)c2ccc(Br)cc2O1.
What is the InChIKey of (4S)-7-bromo-2-(cyclobutylmethyl)-2-methyl-3,4-dihydrochromen-4-ol?
The InChIKey is ASXHXNWMPQMQPZ-CFMCSPIPSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-15(8-10-3-2-4-10)9-13(17)12-6-5-11(16)7-14(12)18-15/h5-7,10,13,17H,2-4,8-9H2,1H3/t13-,15?/m0/s1.
What are the key properties of (4S)-7-bromo-2-(cyclobutylmethyl)-2-methyl-3,4-dihydrochromen-4-ol?
(4S)-7-bromo-2-(cyclobutylmethyl)-2-methyl-3,4-dihydrochromen-4-ol has a molecular weight of 311.22 g/mol, XLogP of 4.21, 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-(cyclobutylmethyl)-2-methyl-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 104949635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).