(1S)-4-bromo-6,7-diethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol

C15H21BrO3 — CID 79837856

IUPAC(1S)-4-bromo-6,7-diethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol
SMILESCCOc1cc(Br)c2c(c1OCC)[C@@H](O)CC2(C)C
InChIInChI=1S/C15H21BrO3/c1-5-18-11-7-9(16)13-12(14(11)19-6-2)10(17)8-15(13,3)4/h7,10,17H,5-6,8H2,1-4H3/t10-/m0/s1
InChIKeyYBPYNEPHHKHKER-JTQLQIEISA-N
MW329.23 g/mol
LogP3.96
Rot. Bonds4

About (1S)-4-bromo-6,7-diethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol

(1S)-4-bromo-6,7-diethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol (PubChem CID 79837856) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is (1S)-4-bromo-6,7-diethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S)-4-bromo-6,7-diethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol
PubChem CID79837856
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name(1S)-4-bromo-6,7-diethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol
SMILESCCOc1cc(Br)c2c(c1OCC)[C@@H](O)CC2(C)C
InChIInChI=1S/C15H21BrO3/c1-5-18-11-7-9(16)13-12(14(11)19-6-2)10(17)8-15(13,3)4/h7,10,17H,5-6,8H2,1-4H3/t10-/m0/s1
InChIKeyYBPYNEPHHKHKER-JTQLQIEISA-N
XLogP3.96
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-5-bromo-7,8-diethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 115417797
7-bromo-1-chloro-4-ethoxy-3,3-dimethyl-1,2-dihydroindene
CID 79838057
7-bromo-4-ethoxy-N,3,3-trimethyl-1,2-dihydroinden-1-amine
CID 79837930
(1R)-5-bromo-7,8-diethoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79014184
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282
5-bromo-7,8-diethoxy-N-ethyl-4-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417490
6-bromo-N-ethyl-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroinden-1-amine
CID 105057489
(1S)-6,7-diethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 113305848
3,4,5-triethoxyphenol
CID 19754898
(1R)-8-bromo-5-ethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 115417812
1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 62943527
[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]methanol
CID 65459217

Frequently Asked Questions

What is the IUPAC name of (1S)-4-bromo-6,7-diethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol?
The IUPAC name of (1S)-4-bromo-6,7-diethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol (CID 79837856) is (1S)-4-bromo-6,7-diethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol.
What is the SMILES notation for (1S)-4-bromo-6,7-diethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol?
The canonical SMILES for (1S)-4-bromo-6,7-diethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol is CCOc1cc(Br)c2c(c1OCC)[C@@H](O)CC2(C)C.
What is the InChIKey of (1S)-4-bromo-6,7-diethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol?
The InChIKey is YBPYNEPHHKHKER-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21BrO3/c1-5-18-11-7-9(16)13-12(14(11)19-6-2)10(17)8-15(13,3)4/h7,10,17H,5-6,8H2,1-4H3/t10-/m0/s1.
What are the key properties of (1S)-4-bromo-6,7-diethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol?
(1S)-4-bromo-6,7-diethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol has a molecular weight of 329.23 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-bromo-6,7-diethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol is sourced from PubChem (CID 79837856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).