(3R,6R,9S,10R)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol

C15H24BrClO — CID 134154583

IUPAC(3R,6R,9S,10R)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol
SMILESCC1=C[C@H](O)CC(C)(C)[C@]12CC[C@](C)(Br)[C@H](Cl)C2
InChIInChI=1S/C15H24BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,16)12(17)9-15/h7,11-12,18H,5-6,8-9H2,1-4H3/t11-,12+,14-,15-/m0/s1
InChIKeyCWIWNYOZGCYDSH-NEBZKDRISA-N
MW335.71 g/mol
LogP4.65
Rot. Bonds

About (3R,6R,9S,10R)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol

(3R,6R,9S,10R)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol (PubChem CID 134154583) has the molecular formula C15H24BrClO and a molecular weight of 335.71 g/mol. Its IUPAC name is (3R,6R,9S,10R)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol.

Molecular Properties

Compound Name(3R,6R,9S,10R)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol
PubChem CID134154583
Molecular FormulaC15H24BrClO
Molecular Weight335.71 g/mol
Exact Mass334.07
IUPAC Name(3R,6R,9S,10R)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol
SMILESCC1=C[C@H](O)CC(C)(C)[C@]12CC[C@](C)(Br)[C@H](Cl)C2
InChIInChI=1S/C15H24BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,16)12(17)9-15/h7,11-12,18H,5-6,8-9H2,1-4H3/t11-,12+,14-,15-/m0/s1
InChIKeyCWIWNYOZGCYDSH-NEBZKDRISA-N
XLogP4.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.71
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,10R)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol?
The IUPAC name of (3R,6R,9S,10R)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol (CID 134154583) is (3R,6R,9S,10R)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol.
What is the SMILES notation for (3R,6R,9S,10R)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol?
The canonical SMILES for (3R,6R,9S,10R)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol is CC1=C[C@H](O)CC(C)(C)[C@]12CC[C@](C)(Br)[C@H](Cl)C2.
What is the InChIKey of (3R,6R,9S,10R)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol?
The InChIKey is CWIWNYOZGCYDSH-NEBZKDRISA-N. The full InChI is InChI=1S/C15H24BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,16)12(17)9-15/h7,11-12,18H,5-6,8-9H2,1-4H3/t11-,12+,14-,15-/m0/s1.
What are the key properties of (3R,6R,9S,10R)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol?
(3R,6R,9S,10R)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol has a molecular weight of 335.71 g/mol, XLogP of 4.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9S,10R)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol is sourced from PubChem (CID 134154583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).