[(3S,4S,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-yl] acetate

C17H25Br2ClO2 — CID 14165917

IUPAC[(3S,4S,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C(C)[C@@]2(CC[C@](C)(Cl)[C@@H](Br)C2)C(C)(C)[C@@H]1Br
InChIInChI=1S/C17H25Br2ClO2/c1-10-8-12(22-11(2)21)14(19)15(3,4)17(10)7-6-16(5,20)13(18)9-17/h8,12-14H,6-7,9H2,1-5H3/t12-,13-,14+,16-,17-/m0/s1
InChIKeyAIDQQOLICHYAPI-QZLJAVCYSA-N
MW456.65 g/mol
LogP5.60
Rot. Bonds1

About [(3S,4S,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-yl] acetate

[(3S,4S,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-yl] acetate (PubChem CID 14165917) has the molecular formula C17H25Br2ClO2 and a molecular weight of 456.65 g/mol. Its IUPAC name is [(3S,4S,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-yl] acetate
PubChem CID14165917
Molecular FormulaC17H25Br2ClO2
Molecular Weight456.65 g/mol
Exact Mass453.99
IUPAC Name[(3S,4S,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C(C)[C@@]2(CC[C@](C)(Cl)[C@@H](Br)C2)C(C)(C)[C@@H]1Br
InChIInChI=1S/C17H25Br2ClO2/c1-10-8-12(22-11(2)21)14(19)15(3,4)17(10)7-6-16(5,20)13(18)9-17/h8,12-14H,6-7,9H2,1-5H3/t12-,13-,14+,16-,17-/m0/s1
InChIKeyAIDQQOLICHYAPI-QZLJAVCYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 55.60
H-Bond Donors ≤ 50
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 [(3S,4S,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-yl] acetate?
The IUPAC name of [(3S,4S,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-yl] acetate (CID 14165917) is [(3S,4S,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-yl] acetate.
What is the SMILES notation for [(3S,4S,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-yl] acetate?
The canonical SMILES for [(3S,4S,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-yl] acetate is CC(=O)O[C@H]1C=C(C)[C@@]2(CC[C@](C)(Cl)[C@@H](Br)C2)C(C)(C)[C@@H]1Br.
What is the InChIKey of [(3S,4S,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-yl] acetate?
The InChIKey is AIDQQOLICHYAPI-QZLJAVCYSA-N. The full InChI is InChI=1S/C17H25Br2ClO2/c1-10-8-12(22-11(2)21)14(19)15(3,4)17(10)7-6-16(5,20)13(18)9-17/h8,12-14H,6-7,9H2,1-5H3/t12-,13-,14+,16-,17-/m0/s1.
What are the key properties of [(3S,4S,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-yl] acetate?
[(3S,4S,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-yl] acetate has a molecular weight of 456.65 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-yl] acetate is sourced from PubChem (CID 14165917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).