(3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol

C15H21BrO — CID 15599842

IUPAC(3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol
SMILESC=C1C[C@H](O)[C@H](Br)C(C)(C)[C@]12C=CC(C)=CC2
InChIInChI=1S/C15H21BrO/c1-10-5-7-15(8-6-10)11(2)9-12(17)13(16)14(15,3)4/h5-7,12-13,17H,2,8-9H2,1,3-4H3/t12-,13-,15-/m0/s1
InChIKeyITZMWVKTANMHQA-YDHLFZDLSA-N
MW297.24 g/mol
LogP3.99
Rot. Bonds

About (3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol

(3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol (PubChem CID 15599842) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is (3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol.

Molecular Properties

Compound Name(3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol
PubChem CID15599842
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name(3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol
SMILESC=C1C[C@H](O)[C@H](Br)C(C)(C)[C@]12C=CC(C)=CC2
InChIInChI=1S/C15H21BrO/c1-10-5-7-15(8-6-10)11(2)9-12(17)13(16)14(15,3)4/h5-7,12-13,17H,2,8-9H2,1,3-4H3/t12-,13-,15-/m0/s1
InChIKeyITZMWVKTANMHQA-YDHLFZDLSA-N
XLogP3.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.99
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'}

Analyze (3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol?
The IUPAC name of (3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol (CID 15599842) is (3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol.
What is the SMILES notation for (3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol?
The canonical SMILES for (3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol is C=C1C[C@H](O)[C@H](Br)C(C)(C)[C@]12C=CC(C)=CC2.
What is the InChIKey of (3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol?
The InChIKey is ITZMWVKTANMHQA-YDHLFZDLSA-N. The full InChI is InChI=1S/C15H21BrO/c1-10-5-7-15(8-6-10)11(2)9-12(17)13(16)14(15,3)4/h5-7,12-13,17H,2,8-9H2,1,3-4H3/t12-,13-,15-/m0/s1.
What are the key properties of (3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol?
(3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol has a molecular weight of 297.24 g/mol, XLogP of 3.99, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol is sourced from PubChem (CID 15599842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).