(3R,5S,9E)-3-bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol

C15H22Br2O — CID 10249045

IUPAC(3R,5S,9E)-3-bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol
SMILESCC1(C)C[C@@H](Br)C[C@](C)(O)C12C=C/C(=C/Br)CC2
InChIInChI=1S/C15H22Br2O/c1-13(2)8-12(17)9-14(3,18)15(13)6-4-11(10-16)5-7-15/h4,6,10,12,18H,5,7-9H2,1-3H3/b11-10-/t12-,14+,15?/m1/s1
InChIKeyAAUMBOCDCYMWBT-PZGXRVIOSA-N
MW378.15 g/mol
LogP4.94
Rot. Bonds

About (3R,5S,9E)-3-bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol

(3R,5S,9E)-3-bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol (PubChem CID 10249045) has the molecular formula C15H22Br2O and a molecular weight of 378.15 g/mol. Its IUPAC name is (3R,5S,9E)-3-bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol.

Molecular Properties

Compound Name(3R,5S,9E)-3-bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol
PubChem CID10249045
Molecular FormulaC15H22Br2O
Molecular Weight378.15 g/mol
Exact Mass376.00
IUPAC Name(3R,5S,9E)-3-bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol
SMILESCC1(C)C[C@@H](Br)C[C@](C)(O)C12C=C/C(=C/Br)CC2
InChIInChI=1S/C15H22Br2O/c1-13(2)8-12(17)9-14(3,18)15(13)6-4-11(10-16)5-7-15/h4,6,10,12,18H,5,7-9H2,1-3H3/b11-10-/t12-,14+,15?/m1/s1
InChIKeyAAUMBOCDCYMWBT-PZGXRVIOSA-N
XLogP4.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.15
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,9E)-3-bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol?
The IUPAC name of (3R,5S,9E)-3-bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol (CID 10249045) is (3R,5S,9E)-3-bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol.
What is the SMILES notation for (3R,5S,9E)-3-bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol?
The canonical SMILES for (3R,5S,9E)-3-bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol is CC1(C)C[C@@H](Br)C[C@](C)(O)C12C=C/C(=C/Br)CC2.
What is the InChIKey of (3R,5S,9E)-3-bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol?
The InChIKey is AAUMBOCDCYMWBT-PZGXRVIOSA-N. The full InChI is InChI=1S/C15H22Br2O/c1-13(2)8-12(17)9-14(3,18)15(13)6-4-11(10-16)5-7-15/h4,6,10,12,18H,5,7-9H2,1-3H3/b11-10-/t12-,14+,15?/m1/s1.
What are the key properties of (3R,5S,9E)-3-bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol?
(3R,5S,9E)-3-bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol has a molecular weight of 378.15 g/mol, XLogP of 4.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,9E)-3-bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol is sourced from PubChem (CID 10249045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).