(4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol

C16H21BrO2 — CID 104951316

IUPAC(4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCC1CCC(C2C[C@H](O)c3cc(Br)ccc3O2)CC1
InChIInChI=1S/C16H21BrO2/c1-10-2-4-11(5-3-10)16-9-14(18)13-8-12(17)6-7-15(13)19-16/h6-8,10-11,14,16,18H,2-5,9H2,1H3/t10?,11?,14-,16?/m0/s1
InChIKeyJPXUXXCGQBMXES-XRDQEZKRSA-N
MW325.25 g/mol
LogP4.46
Rot. Bonds1

About (4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol

(4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 104951316) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is (4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID104951316
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name(4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCC1CCC(C2C[C@H](O)c3cc(Br)ccc3O2)CC1
InChIInChI=1S/C16H21BrO2/c1-10-2-4-11(5-3-10)16-9-14(18)13-8-12(17)6-7-15(13)19-16/h6-8,10-11,14,16,18H,2-5,9H2,1H3/t10?,11?,14-,16?/m0/s1
InChIKeyJPXUXXCGQBMXES-XRDQEZKRSA-N
XLogP4.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol (CID 104951316) is (4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol is CC1CCC(C2C[C@H](O)c3cc(Br)ccc3O2)CC1.
What is the InChIKey of (4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is JPXUXXCGQBMXES-XRDQEZKRSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-10-2-4-11(5-3-10)16-9-14(18)13-8-12(17)6-7-15(13)19-16/h6-8,10-11,14,16,18H,2-5,9H2,1H3/t10?,11?,14-,16?/m0/s1.
What are the key properties of (4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol?
(4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 325.25 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 104951316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).