4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol

C16H25Br2ClO2 — CID 163128665

IUPAC4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol
SMILESCOCC1=CC(O)C(Br)C(C)(C)C12CCC(C)(Cl)C(Br)C2
InChIInChI=1S/C16H25Br2ClO2/c1-14(2)13(18)11(20)7-10(9-21-4)16(14)6-5-15(3,19)12(17)8-16/h7,11-13,20H,5-6,8-9H2,1-4H3
InChIKeyFHACEKQZJUCDBT-UHFFFAOYSA-N
MW444.64 g/mol
LogP4.65
Rot. Bonds2

About 4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol

4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol (PubChem CID 163128665) has the molecular formula C16H25Br2ClO2 and a molecular weight of 444.64 g/mol. Its IUPAC name is 4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol.

Molecular Properties

Compound Name4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol
PubChem CID163128665
Molecular FormulaC16H25Br2ClO2
Molecular Weight444.64 g/mol
Exact Mass441.99
IUPAC Name4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol
SMILESCOCC1=CC(O)C(Br)C(C)(C)C12CCC(C)(Cl)C(Br)C2
InChIInChI=1S/C16H25Br2ClO2/c1-14(2)13(18)11(20)7-10(9-21-4)16(14)6-5-15(3,19)12(17)8-16/h7,11-13,20H,5-6,8-9H2,1-4H3
InChIKeyFHACEKQZJUCDBT-UHFFFAOYSA-N
XLogP4.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol?
The IUPAC name of 4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol (CID 163128665) is 4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol.
What is the SMILES notation for 4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol?
The canonical SMILES for 4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol is COCC1=CC(O)C(Br)C(C)(C)C12CCC(C)(Cl)C(Br)C2.
What is the InChIKey of 4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol?
The InChIKey is FHACEKQZJUCDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br2ClO2/c1-14(2)13(18)11(20)7-10(9-21-4)16(14)6-5-15(3,19)12(17)8-16/h7,11-13,20H,5-6,8-9H2,1-4H3.
What are the key properties of 4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol?
4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol has a molecular weight of 444.64 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol is sourced from PubChem (CID 163128665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).