(1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol

C15H23Br2ClO2 — CID 163191460

IUPAC(1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol
SMILESCC1(C)[C@H](Br)C[C@@H]2O[C@]2(C)[C@]12C[C@H](Br)[C@@](C)(Cl)C[C@H]2O
InChIInChI=1S/C15H23Br2ClO2/c1-12(2)8(16)5-11-14(4,20-11)15(12)6-9(17)13(3,18)7-10(15)19/h8-11,19H,5-7H2,1-4H3/t8-,9+,10-,11+,13+,14+,15+/m1/s1
InChIKeyYYLQMEPEKFNFNL-CHHOVJGESA-N
MW430.61 g/mol
LogP4.24
Rot. Bonds

About (1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol

(1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol (PubChem CID 163191460) has the molecular formula C15H23Br2ClO2 and a molecular weight of 430.61 g/mol. Its IUPAC name is (1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol.

Molecular Properties

Compound Name(1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol
PubChem CID163191460
Molecular FormulaC15H23Br2ClO2
Molecular Weight430.61 g/mol
Exact Mass427.98
IUPAC Name(1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol
SMILESCC1(C)[C@H](Br)C[C@@H]2O[C@]2(C)[C@]12C[C@H](Br)[C@@](C)(Cl)C[C@H]2O
InChIInChI=1S/C15H23Br2ClO2/c1-12(2)8(16)5-11-14(4,20-11)15(12)6-9(17)13(3,18)7-10(15)19/h8-11,19H,5-7H2,1-4H3/t8-,9+,10-,11+,13+,14+,15+/m1/s1
InChIKeyYYLQMEPEKFNFNL-CHHOVJGESA-N
XLogP4.24
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol with MolForge

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Related Compounds

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(1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol
CID 162898664
(1R,3S,4S,8R,11R)-3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-9-en-11-ol
CID 163056142
3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol
CID 72745630
(3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol
CID 14165915
4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undecan-3-ol
CID 558901
(1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexan-3-yl)methanol
CID 86256502
(1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane
CID 162848416
(1S,2S,5R,7S,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol
CID 154496188
(1R)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 28875815
4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol
CID 163128665
(1R,5S,6R,8R,9S)-3-bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-ol
CID 102259023

Frequently Asked Questions

What is the IUPAC name of (1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol?
The IUPAC name of (1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol (CID 163191460) is (1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol.
What is the SMILES notation for (1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol?
The canonical SMILES for (1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol is CC1(C)[C@H](Br)C[C@@H]2O[C@]2(C)[C@]12C[C@H](Br)[C@@](C)(Cl)C[C@H]2O.
What is the InChIKey of (1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol?
The InChIKey is YYLQMEPEKFNFNL-CHHOVJGESA-N. The full InChI is InChI=1S/C15H23Br2ClO2/c1-12(2)8(16)5-11-14(4,20-11)15(12)6-9(17)13(3,18)7-10(15)19/h8-11,19H,5-7H2,1-4H3/t8-,9+,10-,11+,13+,14+,15+/m1/s1.
What are the key properties of (1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol?
(1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol has a molecular weight of 430.61 g/mol, XLogP of 4.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol is sourced from PubChem (CID 163191460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).