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

C15H23Br2ClO — CID 14165915

IUPAC(3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol
SMILESCC1=C[C@H](O)[C@@H](Br)C(C)(C)[C@]12CCC(C)(Cl)C(Br)C2
InChIInChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(17)13(2,3)15(9)6-5-14(4,18)11(16)8-15/h7,10-12,19H,5-6,8H2,1-4H3/t10-,11?,12+,14?,15-/m0/s1
InChIKeyMUWVHMSGCVMDSW-SEOXFTARSA-N
MW414.61 g/mol
LogP5.03
Rot. Bonds

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

(3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol (PubChem CID 14165915) has the molecular formula C15H23Br2ClO and a molecular weight of 414.61 g/mol. Its IUPAC name is (3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol.

Molecular Properties

Compound Name(3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol
PubChem CID14165915
Molecular FormulaC15H23Br2ClO
Molecular Weight414.61 g/mol
Exact Mass411.98
IUPAC Name(3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol
SMILESCC1=C[C@H](O)[C@@H](Br)C(C)(C)[C@]12CCC(C)(Cl)C(Br)C2
InChIInChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(17)13(2,3)15(9)6-5-14(4,18)11(16)8-15/h7,10-12,19H,5-6,8H2,1-4H3/t10-,11?,12+,14?,15-/m0/s1
InChIKeyMUWVHMSGCVMDSW-SEOXFTARSA-N
XLogP5.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.61
LogP ≤ 55.03
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,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol?
The IUPAC name of (3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol (CID 14165915) is (3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol.
What is the SMILES notation for (3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol?
The canonical SMILES for (3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol is CC1=C[C@H](O)[C@@H](Br)C(C)(C)[C@]12CCC(C)(Cl)C(Br)C2.
What is the InChIKey of (3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol?
The InChIKey is MUWVHMSGCVMDSW-SEOXFTARSA-N. The full InChI is InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(17)13(2,3)15(9)6-5-14(4,18)11(16)8-15/h7,10-12,19H,5-6,8H2,1-4H3/t10-,11?,12+,14?,15-/m0/s1.
What are the key properties of (3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol?
(3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol has a molecular weight of 414.61 g/mol, XLogP of 5.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol is sourced from PubChem (CID 14165915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).