(2R,4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-2-ol

C15H23Br2ClO — CID 23424644

IUPAC(2R,4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-2-ol
SMILESC=C1[C@H](O)C[C@@H](Br)C(C)(C)[C@]12CC[C@](C)(Cl)[C@@H](Br)C2
InChIInChI=1S/C15H23Br2ClO/c1-9-10(19)7-11(16)13(2,3)15(9)6-5-14(4,18)12(17)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11-,12+,14+,15+/m1/s1
InChIKeyZLPHPQMHLUYFBP-MUGBGTHKSA-N
MW414.61 g/mol
LogP5.03
Rot. Bonds

About (2R,4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-2-ol

(2R,4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-2-ol (PubChem CID 23424644) has the molecular formula C15H23Br2ClO and a molecular weight of 414.61 g/mol. Its IUPAC name is (2R,4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-2-ol.

Molecular Properties

Compound Name(2R,4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-2-ol
PubChem CID23424644
Molecular FormulaC15H23Br2ClO
Molecular Weight414.61 g/mol
Exact Mass411.98
IUPAC Name(2R,4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-2-ol
SMILESC=C1[C@H](O)C[C@@H](Br)C(C)(C)[C@]12CC[C@](C)(Cl)[C@@H](Br)C2
InChIInChI=1S/C15H23Br2ClO/c1-9-10(19)7-11(16)13(2,3)15(9)6-5-14(4,18)12(17)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11-,12+,14+,15+/m1/s1
InChIKeyZLPHPQMHLUYFBP-MUGBGTHKSA-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 (2R,4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-2-ol?
The IUPAC name of (2R,4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-2-ol (CID 23424644) is (2R,4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-2-ol.
What is the SMILES notation for (2R,4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-2-ol?
The canonical SMILES for (2R,4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-2-ol is C=C1[C@H](O)C[C@@H](Br)C(C)(C)[C@]12CC[C@](C)(Cl)[C@@H](Br)C2.
What is the InChIKey of (2R,4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-2-ol?
The InChIKey is ZLPHPQMHLUYFBP-MUGBGTHKSA-N. The full InChI is InChI=1S/C15H23Br2ClO/c1-9-10(19)7-11(16)13(2,3)15(9)6-5-14(4,18)12(17)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11-,12+,14+,15+/m1/s1.
What are the key properties of (2R,4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-2-ol?
(2R,4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-2-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 (2R,4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-2-ol is sourced from PubChem (CID 23424644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).