(3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one

C15H20BrClO2 — CID 102233552

IUPAC(3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one
SMILESC=C1C[C@@H](O)[C@@H](Br)C(C)(C)[C@]12CC/C(=C/Cl)C(=O)C2
InChIInChI=1S/C15H20BrClO2/c1-9-6-11(18)13(16)14(2,3)15(9)5-4-10(8-17)12(19)7-15/h8,11,13,18H,1,4-7H2,2-3H3/b10-8-/t11-,13-,15+/m1/s1
InChIKeyCLTCUZKWEBWLIY-RZOCALEESA-N
MW347.68 g/mol
LogP3.96
Rot. Bonds

About (3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one

(3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one (PubChem CID 102233552) has the molecular formula C15H20BrClO2 and a molecular weight of 347.68 g/mol. Its IUPAC name is (3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one.

Molecular Properties

Compound Name(3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one
PubChem CID102233552
Molecular FormulaC15H20BrClO2
Molecular Weight347.68 g/mol
Exact Mass346.03
IUPAC Name(3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one
SMILESC=C1C[C@@H](O)[C@@H](Br)C(C)(C)[C@]12CC/C(=C/Cl)C(=O)C2
InChIInChI=1S/C15H20BrClO2/c1-9-6-11(18)13(16)14(2,3)15(9)5-4-10(8-17)12(19)7-15/h8,11,13,18H,1,4-7H2,2-3H3/b10-8-/t11-,13-,15+/m1/s1
InChIKeyCLTCUZKWEBWLIY-RZOCALEESA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 53.96
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol
CID 14108766
(3S,4S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol
CID 14108768
4-bromo-9-(bromomethylidene)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-en-3-ol
CID 4560
(3R,4S,6S,9S)-4-bromo-9-(dibromomethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-ene-3,9-diol
CID 134131968
(3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol
CID 14165915
(3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol
CID 15599842
3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol
CID 72745630
(4R,6R,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane
CID 162941405
(4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane
CID 23424643
4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undecan-3-ol
CID 558901
4,10-dibromo-9-chloro-1-(methoxymethyl)-5,5,9-trimethylspiro[5.5]undec-1-en-3-ol
CID 163128665
4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane-9,10-diol
CID 76548710

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one?
The IUPAC name of (3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one (CID 102233552) is (3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one.
What is the SMILES notation for (3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one?
The canonical SMILES for (3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one is C=C1C[C@@H](O)[C@@H](Br)C(C)(C)[C@]12CC/C(=C/Cl)C(=O)C2.
What is the InChIKey of (3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one?
The InChIKey is CLTCUZKWEBWLIY-RZOCALEESA-N. The full InChI is InChI=1S/C15H20BrClO2/c1-9-6-11(18)13(16)14(2,3)15(9)5-4-10(8-17)12(19)7-15/h8,11,13,18H,1,4-7H2,2-3H3/b10-8-/t11-,13-,15+/m1/s1.
What are the key properties of (3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one?
(3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one has a molecular weight of 347.68 g/mol, XLogP of 3.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one is sourced from PubChem (CID 102233552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).