(6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol

C15H22BrClO — CID 162904010

IUPAC(6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol
SMILESC=C1CC=CC(C)(C)[C@@]12C[C@H](Br)[C@](C)(Cl)C[C@@H]2O
InChIInChI=1S/C15H22BrClO/c1-10-6-5-7-13(2,3)15(10)8-11(16)14(4,17)9-12(15)18/h5,7,11-12,18H,1,6,8-9H2,2-4H3/t11-,12-,14+,15-/m0/s1
InChIKeyQSMNBYDYMWRZTN-VIRABCJISA-N
MW333.70 g/mol
LogP4.43
Rot. Bonds

About (6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol

(6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol (PubChem CID 162904010) has the molecular formula C15H22BrClO and a molecular weight of 333.70 g/mol. Its IUPAC name is (6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol.

Molecular Properties

Compound Name(6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol
PubChem CID162904010
Molecular FormulaC15H22BrClO
Molecular Weight333.70 g/mol
Exact Mass332.05
IUPAC Name(6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol
SMILESC=C1CC=CC(C)(C)[C@@]12C[C@H](Br)[C@](C)(Cl)C[C@@H]2O
InChIInChI=1S/C15H22BrClO/c1-10-6-5-7-13(2,3)15(10)8-11(16)14(4,17)9-12(15)18/h5,7,11-12,18H,1,6,8-9H2,2-4H3/t11-,12-,14+,15-/m0/s1
InChIKeyQSMNBYDYMWRZTN-VIRABCJISA-N
XLogP4.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 54.43
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 (6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol?
The IUPAC name of (6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol (CID 162904010) is (6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol.
What is the SMILES notation for (6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol?
The canonical SMILES for (6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol is C=C1CC=CC(C)(C)[C@@]12C[C@H](Br)[C@](C)(Cl)C[C@@H]2O.
What is the InChIKey of (6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol?
The InChIKey is QSMNBYDYMWRZTN-VIRABCJISA-N. The full InChI is InChI=1S/C15H22BrClO/c1-10-6-5-7-13(2,3)15(10)8-11(16)14(4,17)9-12(15)18/h5,7,11-12,18H,1,6,8-9H2,2-4H3/t11-,12-,14+,15-/m0/s1.
What are the key properties of (6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol?
(6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol has a molecular weight of 333.70 g/mol, XLogP of 4.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol is sourced from PubChem (CID 162904010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).