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

C12H15BrO2 — CID 104949705

IUPAC(4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol
SMILESCCC1(C)C[C@H](O)c2ccc(Br)cc2O1
InChIInChI=1S/C12H15BrO2/c1-3-12(2)7-10(14)9-5-4-8(13)6-11(9)15-12/h4-6,10,14H,3,7H2,1-2H3/t10-,12?/m0/s1
InChIKeyGBTBKUKQJDUGSY-NUHJPDEHSA-N
MW271.15 g/mol
LogP3.43
Rot. Bonds1

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

(4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol (PubChem CID 104949705) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is (4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name(4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol
PubChem CID104949705
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name(4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol
SMILESCCC1(C)C[C@H](O)c2ccc(Br)cc2O1
InChIInChI=1S/C12H15BrO2/c1-3-12(2)7-10(14)9-5-4-8(13)6-11(9)15-12/h4-6,10,14H,3,7H2,1-2H3/t10-,12?/m0/s1
InChIKeyGBTBKUKQJDUGSY-NUHJPDEHSA-N
XLogP3.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol?
The IUPAC name of (4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol (CID 104949705) is (4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol.
What is the SMILES notation for (4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol?
The canonical SMILES for (4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol is CCC1(C)C[C@H](O)c2ccc(Br)cc2O1.
What is the InChIKey of (4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol?
The InChIKey is GBTBKUKQJDUGSY-NUHJPDEHSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-3-12(2)7-10(14)9-5-4-8(13)6-11(9)15-12/h4-6,10,14H,3,7H2,1-2H3/t10-,12?/m0/s1.
What are the key properties of (4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol?
(4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol has a molecular weight of 271.15 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 104949705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).