(3S,4S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol

C15H23BrO — CID 14108768

IUPAC(3S,4S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol
SMILESC=C1C[C@H](O)[C@@H](Br)C(C)(C)C12CC=C(C)CC2
InChIInChI=1S/C15H23BrO/c1-10-5-7-15(8-6-10)11(2)9-12(17)13(16)14(15,3)4/h5,12-13,17H,2,6-9H2,1,3-4H3/t12-,13+,15?/m0/s1
InChIKeyAPALGGYWOOAWLG-IKCIUXDWSA-N
MW299.25 g/mol
LogP4.21
Rot. Bonds

About (3S,4S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol

(3S,4S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol (PubChem CID 14108768) has the molecular formula C15H23BrO and a molecular weight of 299.25 g/mol. Its IUPAC name is (3S,4S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol
PubChem CID14108768
Molecular FormulaC15H23BrO
Molecular Weight299.25 g/mol
Exact Mass298.09
IUPAC Name(3S,4S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol
SMILESC=C1C[C@H](O)[C@@H](Br)C(C)(C)C12CC=C(C)CC2
InChIInChI=1S/C15H23BrO/c1-10-5-7-15(8-6-10)11(2)9-12(17)13(16)14(15,3)4/h5,12-13,17H,2,6-9H2,1,3-4H3/t12-,13+,15?/m0/s1
InChIKeyAPALGGYWOOAWLG-IKCIUXDWSA-N
XLogP4.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 54.21
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 (3S,4S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol?
The IUPAC name of (3S,4S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol (CID 14108768) is (3S,4S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol.
What is the SMILES notation for (3S,4S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol?
The canonical SMILES for (3S,4S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol is C=C1C[C@H](O)[C@@H](Br)C(C)(C)C12CC=C(C)CC2.
What is the InChIKey of (3S,4S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol?
The InChIKey is APALGGYWOOAWLG-IKCIUXDWSA-N. The full InChI is InChI=1S/C15H23BrO/c1-10-5-7-15(8-6-10)11(2)9-12(17)13(16)14(15,3)4/h5,12-13,17H,2,6-9H2,1,3-4H3/t12-,13+,15?/m0/s1.
What are the key properties of (3S,4S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol?
(3S,4S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol has a molecular weight of 299.25 g/mol, XLogP of 4.21, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol is sourced from PubChem (CID 14108768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).