5'-bromo-5,5-dimethylspiro[1,3-dioxane-2,2'-1H-acenaphthylene]-1'-ol

C17H17BrO3 — CID 621568

IUPAC5'-bromo-5,5-dimethylspiro[1,3-dioxane-2,2'-1H-acenaphthylene]-1'-ol
SMILESCC1(C)COC2(OC1)c1ccc(Br)c3cccc(c13)C2O
InChIInChI=1S/C17H17BrO3/c1-16(2)8-20-17(21-9-16)12-6-7-13(18)10-4-3-5-11(14(10)12)15(17)19/h3-7,15,19H,8-9H2,1-2H3
InChIKeyCIRARDAJTYZNQB-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.88
Rot. Bonds

About 5'-bromo-5,5-dimethylspiro[1,3-dioxane-2,2'-1H-acenaphthylene]-1'-ol

5'-bromo-5,5-dimethylspiro[1,3-dioxane-2,2'-1H-acenaphthylene]-1'-ol (PubChem CID 621568) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 5'-bromo-5,5-dimethylspiro[1,3-dioxane-2,2'-1H-acenaphthylene]-1'-ol.

Molecular Properties

Compound Name5'-bromo-5,5-dimethylspiro[1,3-dioxane-2,2'-1H-acenaphthylene]-1'-ol
PubChem CID621568
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name5'-bromo-5,5-dimethylspiro[1,3-dioxane-2,2'-1H-acenaphthylene]-1'-ol
SMILESCC1(C)COC2(OC1)c1ccc(Br)c3cccc(c13)C2O
InChIInChI=1S/C17H17BrO3/c1-16(2)8-20-17(21-9-16)12-6-7-13(18)10-4-3-5-11(14(10)12)15(17)19/h3-7,15,19H,8-9H2,1-2H3
InChIKeyCIRARDAJTYZNQB-UHFFFAOYSA-N
XLogP3.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71078421
(2R,3R,4S,5S,6R)-2-(6-bromonaphthalen-2-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 91438456
(2R,3S,4S,5R,6S)-2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134151819
Spiro[(1-hydroxyacenaphthene)-2,2'-(5',5'-dimethyl-1',3'-dioxane)]
CID 603391
Spiro[(6-bromo-1-hydroxyacenaphthene)-2,2'-(5',5'-dimethyl-1',3'-dioxane)]
CID 621569
Spiro[4H-cyclopenta[def]phenanthrene-4,2'-[1,3]dioxolane], 8-bromo-
CID 629870
1,4-Dioxan-2-spiro-1'-5-bromoroacenaphthen-2'-spiro-2''-1'',4''-dioxane
CID 6425628
(2S,3R,4S,5S,6R)-2-[4-bromo-5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 58385801
(2S,3R,4S,5S,6R)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 59238235
(3R,4S,5S,6R)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 59274623
(2S,3R,4S,5S,6R)-2-[4-bromo-5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 66965725
2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78003014

Frequently Asked Questions

What is the IUPAC name of 5'-bromo-5,5-dimethylspiro[1,3-dioxane-2,2'-1H-acenaphthylene]-1'-ol?
The IUPAC name of 5'-bromo-5,5-dimethylspiro[1,3-dioxane-2,2'-1H-acenaphthylene]-1'-ol (CID 621568) is 5'-bromo-5,5-dimethylspiro[1,3-dioxane-2,2'-1H-acenaphthylene]-1'-ol.
What is the SMILES notation for 5'-bromo-5,5-dimethylspiro[1,3-dioxane-2,2'-1H-acenaphthylene]-1'-ol?
The canonical SMILES for 5'-bromo-5,5-dimethylspiro[1,3-dioxane-2,2'-1H-acenaphthylene]-1'-ol is CC1(C)COC2(OC1)c1ccc(Br)c3cccc(c13)C2O.
What is the InChIKey of 5'-bromo-5,5-dimethylspiro[1,3-dioxane-2,2'-1H-acenaphthylene]-1'-ol?
The InChIKey is CIRARDAJTYZNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-16(2)8-20-17(21-9-16)12-6-7-13(18)10-4-3-5-11(14(10)12)15(17)19/h3-7,15,19H,8-9H2,1-2H3.
What are the key properties of 5'-bromo-5,5-dimethylspiro[1,3-dioxane-2,2'-1H-acenaphthylene]-1'-ol?
5'-bromo-5,5-dimethylspiro[1,3-dioxane-2,2'-1H-acenaphthylene]-1'-ol has a molecular weight of 349.22 g/mol, XLogP of 3.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromo-5,5-dimethylspiro[1,3-dioxane-2,2'-1H-acenaphthylene]-1'-ol is sourced from PubChem (CID 621568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).