(2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol

C15H21BrO2 — CID 59898695

IUPAC(2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol
SMILESCc1cc2c(cc1Br)C(C)(C)[C@H](O)[C@@H](O)C2(C)C
InChIInChI=1S/C15H21BrO2/c1-8-6-9-10(7-11(8)16)15(4,5)13(18)12(17)14(9,2)3/h6-7,12-13,17-18H,1-5H3/t12-,13-/m1/s1
InChIKeyAJSMSLFBWTVABI-CHWSQXEVSA-N
MW313.24 g/mol
LogP3.05
Rot. Bonds

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

(2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol (PubChem CID 59898695) has the molecular formula C15H21BrO2 and a molecular weight of 313.24 g/mol. Its IUPAC name is (2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol.

Molecular Properties

Compound Name(2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol
PubChem CID59898695
Molecular FormulaC15H21BrO2
Molecular Weight313.24 g/mol
Exact Mass312.07
IUPAC Name(2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol
SMILESCc1cc2c(cc1Br)C(C)(C)[C@H](O)[C@@H](O)C2(C)C
InChIInChI=1S/C15H21BrO2/c1-8-6-9-10(7-11(8)16)15(4,5)13(18)12(17)14(9,2)3/h6-7,12-13,17-18H,1-5H3/t12-,13-/m1/s1
InChIKeyAJSMSLFBWTVABI-CHWSQXEVSA-N
XLogP3.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one
CID 69155443
6-bromo-1,1,4,4,7-pentamethylnaphthalene
CID 10956849
4-bromo-2-(1,3-dimethyl-2-methylidenecyclopentyl)-5-methylphenol
CID 3015472
3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one
CID 169257033
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-5-methyl-2-(1,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)phenol
CID 163112590
1-(4-bromo-2-chloro-5-methylphenyl)-3-methylbicyclo[1.1.0]butane;ethane
CID 169256907
(2,5-dibromo-4-methylphenyl)-(2,2-dimethylcyclopropyl)methanone
CID 107000802
2-[1-(5-bromo-2,4-dimethylphenyl)cyclopropyl]acetic acid
CID 84812580
4,5,11,12,18,19,25,26-octabromo-1,8,15,22-tetramethyloctacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2,4,6,9,11,13,16,18,20,23,25,27-dodecaene
CID 10843723
(3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran
CID 86302421
(4-bromo-2,5-dimethylphenyl)methanol
CID 23584045

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol?
The IUPAC name of (2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol (CID 59898695) is (2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol.
What is the SMILES notation for (2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol?
The canonical SMILES for (2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol is Cc1cc2c(cc1Br)C(C)(C)[C@H](O)[C@@H](O)C2(C)C.
What is the InChIKey of (2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol?
The InChIKey is AJSMSLFBWTVABI-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-8-6-9-10(7-11(8)16)15(4,5)13(18)12(17)14(9,2)3/h6-7,12-13,17-18H,1-5H3/t12-,13-/m1/s1.
What are the key properties of (2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol?
(2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol has a molecular weight of 313.24 g/mol, XLogP of 3.05, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol is sourced from PubChem (CID 59898695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).