(2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one

C18H27BrO3 — CID 69155443

IUPAC(2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one
SMILESCC(C)=O.Cc1cc2c(cc1Br)C(C)(C)[C@H](O)[C@H](O)C2(C)C
InChIInChI=1S/C15H21BrO2.C3H6O/c1-8-6-9-10(7-11(8)16)15(4,5)13(18)12(17)14(9,2)3;1-3(2)4/h6-7,12-13,17-18H,1-5H3;1-2H3/t12-,13+;/m0./s1
InChIKeyBBGPCJKHXXXTBF-JHEYCYPBSA-N
MW371.32 g/mol
LogP3.64
Rot. Bonds

About (2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one

(2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one (PubChem CID 69155443) has the molecular formula C18H27BrO3 and a molecular weight of 371.32 g/mol. Its IUPAC name is (2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one.

Molecular Properties

Compound Name(2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one
PubChem CID69155443
Molecular FormulaC18H27BrO3
Molecular Weight371.32 g/mol
Exact Mass370.11
IUPAC Name(2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one
SMILESCC(C)=O.Cc1cc2c(cc1Br)C(C)(C)[C@H](O)[C@H](O)C2(C)C
InChIInChI=1S/C15H21BrO2.C3H6O/c1-8-6-9-10(7-11(8)16)15(4,5)13(18)12(17)14(9,2)3;1-3(2)4/h6-7,12-13,17-18H,1-5H3;1-2H3/t12-,13+;/m0./s1
InChIKeyBBGPCJKHXXXTBF-JHEYCYPBSA-N
XLogP3.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol
CID 59898695
6-bromo-1,1,4,4,7-pentamethylnaphthalene
CID 10956849
4-(2,5-dibromo-4-methylphenyl)butan-2-one
CID 14493520
(2,5-dibromo-4-methylphenyl)-(2,2-dimethylcyclopropyl)methanone
CID 107000802
3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one
CID 169257033
2-[1-(5-bromo-2,4-dimethylphenyl)cyclopropyl]acetic acid
CID 84812580
4-bromo-2-(1,3-dimethyl-2-methylidenecyclopentyl)-5-methylphenol
CID 3015472
1-(5-bromo-2-iodo-4-methylphenyl)ethanone
CID 131429614
6-bromo-7-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene
CID 159044062
4-bromo-2,5-dimethylbenzoic acid;ethane
CID 143667305
4-bromo-5-methyl-2-(1,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)phenol
CID 163112590
6-bromo-5-methyl-2,3-dihydro-1H-indole-2-carboxylic acid
CID 83901198

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one?
The IUPAC name of (2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one (CID 69155443) is (2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one.
What is the SMILES notation for (2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one?
The canonical SMILES for (2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one is CC(C)=O.Cc1cc2c(cc1Br)C(C)(C)[C@H](O)[C@H](O)C2(C)C.
What is the InChIKey of (2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one?
The InChIKey is BBGPCJKHXXXTBF-JHEYCYPBSA-N. The full InChI is InChI=1S/C15H21BrO2.C3H6O/c1-8-6-9-10(7-11(8)16)15(4,5)13(18)12(17)14(9,2)3;1-3(2)4/h6-7,12-13,17-18H,1-5H3;1-2H3/t12-,13+;/m0./s1.
What are the key properties of (2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one?
(2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one has a molecular weight of 371.32 g/mol, XLogP of 3.64, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one is sourced from PubChem (CID 69155443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).