(4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane

C15H23Br2Cl — CID 23424643

IUPAC(4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane
SMILESC=C1CC[C@@H](Br)C(C)(C)[C@]12CC[C@](C)(Cl)[C@@H](Br)C2
InChIInChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h11-12H,1,5-9H2,2-4H3/t11-,12+,14+,15+/m1/s1
InChIKeyREKADLCYCOKRRC-DHMWGJHJSA-N
MW398.61 g/mol
LogP6.06
Rot. Bonds

About (4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane

(4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane (PubChem CID 23424643) has the molecular formula C15H23Br2Cl and a molecular weight of 398.61 g/mol. Its IUPAC name is (4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane.

Molecular Properties

Compound Name(4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane
PubChem CID23424643
Molecular FormulaC15H23Br2Cl
Molecular Weight398.61 g/mol
Exact Mass395.99
IUPAC Name(4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane
SMILESC=C1CC[C@@H](Br)C(C)(C)[C@]12CC[C@](C)(Cl)[C@@H](Br)C2
InChIInChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h11-12H,1,5-9H2,2-4H3/t11-,12+,14+,15+/m1/s1
InChIKeyREKADLCYCOKRRC-DHMWGJHJSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R,6R,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane
CID 162941405
(4R,6S,9R,10R)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane
CID 163006435
4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane-9,10-diol
CID 76548710
(6R,9R,10R)-10-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-ene
CID 14680655
3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol
CID 163027961
(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
(3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol
CID 14165915
(6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,3-diene
CID 163191762
(2S,6R)-4,10-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one
CID 139587344
4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol
CID 163128665
(1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one
CID 14321803
4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undecan-3-ol
CID 558901

Frequently Asked Questions

What is the IUPAC name of (4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane?
The IUPAC name of (4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane (CID 23424643) is (4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane.
What is the SMILES notation for (4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane?
The canonical SMILES for (4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane is C=C1CC[C@@H](Br)C(C)(C)[C@]12CC[C@](C)(Cl)[C@@H](Br)C2.
What is the InChIKey of (4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane?
The InChIKey is REKADLCYCOKRRC-DHMWGJHJSA-N. The full InChI is InChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h11-12H,1,5-9H2,2-4H3/t11-,12+,14+,15+/m1/s1.
What are the key properties of (4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane?
(4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane has a molecular weight of 398.61 g/mol, XLogP of 6.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane is sourced from PubChem (CID 23424643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).